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_e-c2f4957e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_e-c2f4957e/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: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 0, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 30 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_e-c2f4957e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_e-c2f4957e/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: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 0, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 30 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_e-c2f4957e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_e-c2f4957e/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: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 0, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 30 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_e-c2f4957e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_e-c2f4957e/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: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 0, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 30 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_e-c2f4957e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_e-c2f4957e/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: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 0, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 30 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_e-c2f4957e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_e-c2f4957e/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: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 0, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 30 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_e-c2f4957e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_e-c2f4957e/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: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 0, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 30 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_e-c2f4957e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_e-c2f4957e/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: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 0, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 30 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_e-c2f4957e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_e-c2f4957e/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: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 0, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 30 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_e-c2f4957e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_e-c2f4957e/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: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 3, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 2, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 1, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 0, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 30 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: 258.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 258.359464 (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: 389.691 (S_DIST_RNA) chem. 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: 258.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 258.359464 (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: 389.691 (S_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: 258.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 258.359464 (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: 389.691 (S_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: 258.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 258.359464 (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: 389.691 (S_DIST_RNA) chem. 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: 258.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 258.359464 (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: 389.691 (S_DIST_RNA) chem. 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: 258.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 258.359464 (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: 389.691 (S_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: 258.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 258.359464 (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: 389.691 (S_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: 258.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 258.359464 (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: 389.691 (S_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: 258.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 258.359464 (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: 389.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 258.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 258.359464 (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: 389.691 (S_DIST_RNA) chem. 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: -270.455957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.455957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.403660 (E_RNA) where: Base-Base interactions energy: -163.520 where: short stacking energy: -84.697 Base-Backbone interact. energy: -2.178 local terms energy: -110.706252 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. 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: -256.062214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.062214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.203111 (E_RNA) where: Base-Base interactions energy: -153.589 where: short stacking energy: -84.764 Base-Backbone interact. energy: -0.938 local terms energy: -114.675970 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 13.141 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -255.406582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.406582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.426108 (E_RNA) where: Base-Base interactions energy: -161.987 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.013 local terms energy: -112.426222 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 19.020 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -218.811849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.811849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.380300 (E_RNA) where: Base-Base interactions energy: -146.337 where: short stacking energy: -74.050 Base-Backbone interact. energy: -1.450 local terms energy: -83.593559 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 12.568 (S_DIST_RNA) chem. 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: -319.551073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.551073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.363254 (E_RNA) where: Base-Base interactions energy: -223.389 where: short stacking energy: -112.618 Base-Backbone interact. energy: -0.414 local terms energy: -99.560308 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. 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: -237.134316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.134316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.656168 (E_RNA) where: Base-Base interactions energy: -148.906 where: short stacking energy: -90.422 Base-Backbone interact. energy: -0.060 local terms energy: -94.690747 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 6.522 (S_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: -287.343162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.343162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.081130 (E_RNA) where: Base-Base interactions energy: -181.772 where: short stacking energy: -92.177 Base-Backbone interact. energy: -0.496 local terms energy: -107.812762 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -245.170452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.170452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.836316 (E_RNA) where: Base-Base interactions energy: -179.345 where: short stacking energy: -75.294 Base-Backbone interact. energy: -0.400 local terms energy: -70.090746 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -287.497345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.497345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.111203 (E_RNA) where: Base-Base interactions energy: -192.282 where: short stacking energy: -83.973 Base-Backbone interact. energy: -0.377 local terms energy: -96.451385 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -167.910618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.910618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.080632 (E_RNA) where: Base-Base interactions energy: -107.404 where: short stacking energy: -51.895 Base-Backbone interact. energy: -1.111 local terms energy: -72.566075 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 13.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -317.965260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.965260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.093015 (E_RNA) where: Base-Base interactions energy: -205.700 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.647 local terms energy: -117.745551 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 6.128 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -267.373403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.373403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.770411 (E_RNA) where: Base-Base interactions energy: -168.419 where: short stacking energy: -79.530 Base-Backbone interact. energy: -0.199 local terms energy: -104.152631 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -289.084555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.084555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.592146 (E_RNA) where: Base-Base interactions energy: -184.858 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.482 local terms energy: -112.252074 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -332.451821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.451821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.684357 (E_RNA) where: Base-Base interactions energy: -221.042 where: short stacking energy: -110.760 Base-Backbone interact. energy: -1.515 local terms energy: -112.126899 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -263.004380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.004380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.392415 (E_RNA) where: Base-Base interactions energy: -169.223 where: short stacking energy: -73.839 Base-Backbone interact. energy: -1.006 local terms energy: -98.163051 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 5.388 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -294.353568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.353568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.310448 (E_RNA) where: Base-Base interactions energy: -194.265 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.233 local terms energy: -101.812325 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. 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: -259.104048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.104048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.933787 (E_RNA) where: Base-Base interactions energy: -163.698 where: short stacking energy: -80.722 Base-Backbone interact. energy: -0.750 local terms energy: -105.485036 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 10.830 (S_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: -332.060114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.060114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.829528 (E_RNA) where: Base-Base interactions energy: -219.452 where: short stacking energy: -105.672 Base-Backbone interact. energy: 0.517 local terms energy: -113.894186 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.769 (S_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: -244.657321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.657321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.863423 (E_RNA) where: Base-Base interactions energy: -154.654 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.531 local terms energy: -96.678502 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -202.038964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.038964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.422660 (E_RNA) where: Base-Base interactions energy: -146.478 where: short stacking energy: -72.023 Base-Backbone interact. energy: -0.240 local terms energy: -60.704409 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: 3.579 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 5.384 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -346.438118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.971923 (E_RNA) where: Base-Base interactions energy: -223.459 where: short stacking energy: -113.402 Base-Backbone interact. energy: -1.076 local terms energy: -127.437259 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -286.582305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.582305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.123271 (E_RNA) where: Base-Base interactions energy: -187.398 where: short stacking energy: -91.130 Base-Backbone interact. energy: -1.523 local terms energy: -106.202585 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -343.511272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.511272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.412491 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -108.609 Base-Backbone interact. energy: -0.131 local terms energy: -116.938216 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -326.074500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.074500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.474696 (E_RNA) where: Base-Base interactions energy: -216.324 where: short stacking energy: -106.530 Base-Backbone interact. energy: -0.002 local terms energy: -112.149519 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. 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: -315.477668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.477668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.199005 (E_RNA) where: Base-Base interactions energy: -206.960 where: short stacking energy: -92.688 Base-Backbone interact. energy: -0.323 local terms energy: -109.915406 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -262.924395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.924395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.031435 (E_RNA) where: Base-Base interactions energy: -173.911 where: short stacking energy: -84.577 Base-Backbone interact. energy: 0.288 local terms energy: -97.408732 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 8.107 (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: 4 Temperature: 1.200000 Total energy: -346.804748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.804748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.701382 (E_RNA) where: Base-Base interactions energy: -225.445 where: short stacking energy: -111.966 Base-Backbone interact. energy: -0.016 local terms energy: -122.240505 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -283.528533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.528533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.083990 (E_RNA) where: Base-Base interactions energy: -199.065 where: short stacking energy: -95.594 Base-Backbone interact. energy: -0.682 local terms energy: -87.337343 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -262.357329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.357329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.565282 (E_RNA) where: Base-Base interactions energy: -184.018 where: short stacking energy: -87.998 Base-Backbone interact. energy: -0.101 local terms energy: -83.446865 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 5.208 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -235.840960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.840960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.455668 (E_RNA) where: Base-Base interactions energy: -159.347 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.045 local terms energy: -82.063211 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -339.644313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.644313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.161781 (E_RNA) where: Base-Base interactions energy: -222.627 where: short stacking energy: -116.255 Base-Backbone interact. energy: -0.253 local terms energy: -121.281834 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -367.866569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.866569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.467666 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -123.590 Base-Backbone interact. energy: -1.413 local terms energy: -118.806007 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -30.735 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -291.633317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.633317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.302090 (E_RNA) where: Base-Base interactions energy: -189.931 where: short stacking energy: -95.443 Base-Backbone interact. energy: -0.755 local terms energy: -110.616572 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 9.669 (S_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: 5 Temperature: 1.050000 Total energy: -369.445747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.445747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.367393 (E_RNA) where: Base-Base interactions energy: -238.196 where: short stacking energy: -115.562 Base-Backbone interact. energy: -0.699 local terms energy: -131.472801 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -325.801337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.801337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.389664 (E_RNA) where: Base-Base interactions energy: -221.932 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.073 local terms energy: -104.385136 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -356.514247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.514247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995621 (E_RNA) where: Base-Base interactions energy: -245.435 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.058 local terms energy: -112.502082 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -212.492724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.492724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.788468 (E_RNA) where: Base-Base interactions energy: -133.936 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.614 local terms energy: -91.238620 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 13.296 (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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -297.122478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.122478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.755013 (E_RNA) where: Base-Base interactions energy: -192.220 where: short stacking energy: -89.310 Base-Backbone interact. energy: -1.241 local terms energy: -107.293836 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -304.280732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.280732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.739010 (E_RNA) where: Base-Base interactions energy: -203.317 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.605 local terms energy: -101.817271 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -278.203179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.203179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.032804 (E_RNA) where: Base-Base interactions energy: -191.161 where: short stacking energy: -92.213 Base-Backbone interact. energy: 1.651 local terms energy: -91.523063 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -393.747094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.747094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.688522 (E_RNA) where: Base-Base interactions energy: -263.686 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.028 local terms energy: -130.974586 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -346.772551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.772551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.235719 (E_RNA) where: Base-Base interactions energy: -226.336 where: short stacking energy: -107.302 Base-Backbone interact. energy: -0.859 local terms energy: -125.041022 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -382.409732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.409732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.941634 (E_RNA) where: Base-Base interactions energy: -249.267 where: short stacking energy: -123.799 Base-Backbone interact. energy: -1.970 local terms energy: -131.704725 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -37.713 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -304.554878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.554878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.324345 (E_RNA) where: Base-Base interactions energy: -201.288 where: short stacking energy: -97.827 Base-Backbone interact. energy: 0.498 local terms energy: -108.535024 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 4.769 (S_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: -358.956968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.956968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.815905 (E_RNA) where: Base-Base interactions energy: -250.120 where: short stacking energy: -126.636 Base-Backbone interact. energy: 0.937 local terms energy: -111.632162 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -358.529948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.529948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.003298 (E_RNA) where: Base-Base interactions energy: -234.101 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.369 local terms energy: -125.533643 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -341.801479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.801479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.970276 (E_RNA) where: Base-Base interactions energy: -226.282 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.132 local terms energy: -116.556007 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 1.169 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -217.851202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.851202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.193593 (E_RNA) where: Base-Base interactions energy: -139.995 where: short stacking energy: -65.872 Base-Backbone interact. energy: -0.714 local terms energy: -83.484038 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -327.713176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.713176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.372955 (E_RNA) where: Base-Base interactions energy: -216.340 where: short stacking energy: -109.820 Base-Backbone interact. energy: -0.025 local terms energy: -112.008001 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -35.712 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -312.101262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.101262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.750890 (E_RNA) where: Base-Base interactions energy: -228.577 where: short stacking energy: -110.172 Base-Backbone interact. energy: -0.120 local terms energy: -88.054531 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -0.434 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -391.871889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.871889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.026732 (E_RNA) where: Base-Base interactions energy: -265.529 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.220 local terms energy: -126.277435 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -393.756778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.756778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.548775 (E_RNA) where: Base-Base interactions energy: -256.755 where: short stacking energy: -133.183 Base-Backbone interact. energy: -0.816 local terms energy: -136.977640 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -344.476221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.476221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.740558 (E_RNA) where: Base-Base interactions energy: -231.464 where: short stacking energy: -112.445 Base-Backbone interact. energy: -0.118 local terms energy: -118.158935 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 5.264 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -364.617265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.617265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.203693 (E_RNA) where: Base-Base interactions energy: -241.696 where: short stacking energy: -124.569 Base-Backbone interact. energy: -0.106 local terms energy: -123.401313 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -308.407267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.407267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.200242 (E_RNA) where: Base-Base interactions energy: -206.266 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.327 local terms energy: -104.606981 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -348.350678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.350678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.849106 (E_RNA) where: Base-Base interactions energy: -221.782 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.067 local terms energy: -127.000836 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -341.009287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.009287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.198006 (E_RNA) where: Base-Base interactions energy: -243.576 where: short stacking energy: -113.729 Base-Backbone interact. energy: -0.167 local terms energy: -98.455429 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -355.250330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.250330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.857995 (E_RNA) where: Base-Base interactions energy: -230.995 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.021 local terms energy: -124.841463 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -34.956 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: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -271.508139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.508139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.118392 (E_RNA) where: Base-Base interactions energy: -190.584 where: short stacking energy: -79.699 Base-Backbone interact. energy: -0.234 local terms energy: -83.300428 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -3.137 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 2.610 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -303.418559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.418559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.339399 (E_RNA) where: Base-Base interactions energy: -198.418 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.103 local terms energy: -113.818476 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -399.719477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.719477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.425363 (E_RNA) where: Base-Base interactions energy: -262.962 where: short stacking energy: -132.405 Base-Backbone interact. energy: -0.303 local terms energy: -137.160173 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -390.708905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.708905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.002404 (E_RNA) where: Base-Base interactions energy: -254.099 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.162 local terms energy: -137.741104 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -371.733003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.733003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.348775 (E_RNA) where: Base-Base interactions energy: -245.245 where: short stacking energy: -123.150 Base-Backbone interact. energy: -1.197 local terms energy: -125.906722 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -324.666470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.666470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.034373 (E_RNA) where: Base-Base interactions energy: -213.293 where: short stacking energy: -111.896 Base-Backbone interact. energy: -1.457 local terms energy: -116.284458 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 6.368 (S_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: 8 Temperature: 1.100000 Total energy: -356.386833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.386833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.776982 (E_RNA) where: Base-Base interactions energy: -230.351 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.002 local terms energy: -127.424088 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -332.956597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.956597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.075884 (E_RNA) where: Base-Base interactions energy: -230.425 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.499 local terms energy: -103.152541 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 1.119 (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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -348.796026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.796026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.785765 (E_RNA) where: Base-Base interactions energy: -244.133 where: short stacking energy: -125.807 Base-Backbone interact. energy: -0.314 local terms energy: -105.338623 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -342.389100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.389100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.666200 (E_RNA) where: Base-Base interactions energy: -228.930 where: short stacking energy: -107.850 Base-Backbone interact. energy: -0.278 local terms energy: -113.458607 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -330.867527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.867527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.153856 (E_RNA) where: Base-Base interactions energy: -226.064 where: short stacking energy: -105.443 Base-Backbone interact. energy: -0.399 local terms energy: -104.691533 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -29.908 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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -260.495660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.495660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.264187 (E_RNA) where: Base-Base interactions energy: -173.095 where: short stacking energy: -84.662 Base-Backbone interact. energy: -0.259 local terms energy: -96.910449 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -403.959645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.959645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.140089 (E_RNA) where: Base-Base interactions energy: -270.409 where: short stacking energy: -135.336 Base-Backbone interact. energy: 0.785 local terms energy: -135.516474 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -379.342978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.342978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.486547 (E_RNA) where: Base-Base interactions energy: -250.374 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.446 local terms energy: -128.665817 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -382.930315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.930315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800975 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.193 local terms energy: -131.449371 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -357.380691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.380691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.749218 (E_RNA) where: Base-Base interactions energy: -244.675 where: short stacking energy: -118.944 Base-Backbone interact. energy: -0.311 local terms energy: -114.763681 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -299.894900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.894900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.161272 (E_RNA) where: Base-Base interactions energy: -198.101 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.010 local terms energy: -112.050383 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -352.971923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.971923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.389784 (E_RNA) where: Base-Base interactions energy: -233.336 where: short stacking energy: -115.772 Base-Backbone interact. energy: -0.068 local terms energy: -120.985989 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -365.691760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.691760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.976469 (E_RNA) where: Base-Base interactions energy: -245.838 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.050 local terms energy: -120.088901 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -331.697853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.697853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.787872 (E_RNA) where: Base-Base interactions energy: -225.367 where: short stacking energy: -111.312 Base-Backbone interact. energy: -1.102 local terms energy: -106.318466 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 1.090 (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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -331.253826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.253826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.328064 (E_RNA) where: Base-Base interactions energy: -221.504 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.246 local terms energy: -110.578317 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 1.074 (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: 9 Temperature: 1.350000 Total energy: -252.971381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.971381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.333298 (E_RNA) where: Base-Base interactions energy: -153.395 where: short stacking energy: -69.619 Base-Backbone interact. energy: -0.197 local terms energy: -102.741384 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -385.375515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.375515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.093202 (E_RNA) where: Base-Base interactions energy: -257.941 where: short stacking energy: -128.276 Base-Backbone interact. energy: -2.423 local terms energy: -125.729167 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -397.495829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.495829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.774304 (E_RNA) where: Base-Base interactions energy: -262.736 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.226 local terms energy: -134.812256 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -33.092 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: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -381.582383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.582383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.091809 (E_RNA) where: Base-Base interactions energy: -260.037 where: short stacking energy: -127.228 Base-Backbone interact. energy: -0.272 local terms energy: -121.783015 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -360.999906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.999906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.908386 (E_RNA) where: Base-Base interactions energy: -244.303 where: short stacking energy: -121.670 Base-Backbone interact. energy: -0.103 local terms energy: -120.502916 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -369.161866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.161866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.308993 (E_RNA) where: Base-Base interactions energy: -241.963 where: short stacking energy: -122.890 Base-Backbone interact. energy: -1.658 local terms energy: -127.687912 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 2.147 (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: 10 Temperature: 1.150000 Total energy: -340.077091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.077091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.690262 (E_RNA) where: Base-Base interactions energy: -236.426 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.800 local terms energy: -105.464217 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 2.613 (S_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: 10 Temperature: 1.200000 Total energy: -341.014786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.014786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.484260 (E_RNA) where: Base-Base interactions energy: -231.067 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.814 local terms energy: -109.603552 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -328.839935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.839935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.749104 (E_RNA) where: Base-Base interactions energy: -220.008 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.353 local terms energy: -110.388016 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -253.621653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.621653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.136847 (E_RNA) where: Base-Base interactions energy: -166.543 where: short stacking energy: -82.201 Base-Backbone interact. energy: 3.176 local terms energy: -94.768985 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -14.042 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -310.460155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.460155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.335809 (E_RNA) where: Base-Base interactions energy: -207.797 where: short stacking energy: -114.878 Base-Backbone interact. energy: -0.064 local terms energy: -105.474481 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -390.984888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.984888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.228464 (E_RNA) where: Base-Base interactions energy: -262.744 where: short stacking energy: -136.271 Base-Backbone interact. energy: -1.643 local terms energy: -127.841339 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -392.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.621862 (E_RNA) where: Base-Base interactions energy: -262.246 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.011 local terms energy: -131.365003 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -380.642360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.642360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.745467 (E_RNA) where: Base-Base interactions energy: -247.225 where: short stacking energy: -122.252 Base-Backbone interact. energy: -0.312 local terms energy: -133.208426 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -38.558 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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -360.060620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.060620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.966899 (E_RNA) where: Base-Base interactions energy: -235.886 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.057 local terms energy: -125.023717 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.906 (S_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: 11 Temperature: 1.100000 Total energy: -363.263325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.263325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.095073 (E_RNA) where: Base-Base interactions energy: -238.287 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.906 local terms energy: -124.901979 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -353.769706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.769706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.604740 (E_RNA) where: Base-Base interactions energy: -241.472 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.650 local terms energy: -117.483138 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 5.835 (S_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: 11 Temperature: 1.200000 Total energy: -345.753045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.753045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.504530 (E_RNA) where: Base-Base interactions energy: -231.652 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.036 local terms energy: -114.816900 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -344.745571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.745571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.195140 (E_RNA) where: Base-Base interactions energy: -231.650 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.849 local terms energy: -112.696137 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -35.314 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -242.281981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.281981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.433389 (E_RNA) where: Base-Base interactions energy: -168.520 where: short stacking energy: -75.347 Base-Backbone interact. energy: -0.393 local terms energy: -81.519638 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -8.588 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 8.151 (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: 11 Temperature: 1.350000 Total energy: -336.164925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.164925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.952379 (E_RNA) where: Base-Base interactions energy: -222.285 where: short stacking energy: -104.870 Base-Backbone interact. energy: -1.021 local terms energy: -115.645911 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 2.787 (S_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: 12 Temperature: 0.900000 Total energy: -400.810053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.810053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.321179 (E_RNA) where: Base-Base interactions energy: -266.765 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.737 local terms energy: -133.819654 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -390.847281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.847281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.598429 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -129.997 Base-Backbone interact. energy: -0.193 local terms energy: -135.181744 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -37.601 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: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -377.670174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.670174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.467799 (E_RNA) where: Base-Base interactions energy: -246.769 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.006 local terms energy: -131.692290 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -382.885561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.885561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170025 (E_RNA) where: Base-Base interactions energy: -264.422 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.119 local terms energy: -118.628510 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -35.777 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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -343.649695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.649695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.914592 (E_RNA) where: Base-Base interactions energy: -246.177 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.156 local terms energy: -100.580991 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -355.320084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.320084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.481959 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.006 local terms energy: -117.266454 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -348.161848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.161848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.509989 (E_RNA) where: Base-Base interactions energy: -232.656 where: short stacking energy: -112.801 Base-Backbone interact. energy: -0.363 local terms energy: -117.490818 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 2.348 (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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -334.110130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.110130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.512821 (E_RNA) where: Base-Base interactions energy: -225.388 where: short stacking energy: -100.999 Base-Backbone interact. energy: -0.103 local terms energy: -110.022454 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -326.731779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.731779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555769 (E_RNA) where: Base-Base interactions energy: -209.478 where: short stacking energy: -94.565 Base-Backbone interact. energy: -0.105 local terms energy: -117.972200 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -242.747711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.747711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.886823 (E_RNA) where: Base-Base interactions energy: -171.594 where: short stacking energy: -81.583 Base-Backbone interact. energy: -0.118 local terms energy: -77.174679 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 6.139 (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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -395.195722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.195722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438773 (E_RNA) where: Base-Base interactions energy: -262.092 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.040 local terms energy: -133.307099 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -394.903170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.903170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.501917 (E_RNA) where: Base-Base interactions energy: -262.196 where: short stacking energy: -130.984 Base-Backbone interact. energy: -1.073 local terms energy: -132.233243 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -42.523 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -379.356387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.356387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.022518 (E_RNA) where: Base-Base interactions energy: -256.719 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.043 local terms energy: -123.261013 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -354.941177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.941177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.653988 (E_RNA) where: Base-Base interactions energy: -243.249 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.331 local terms energy: -115.074886 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 3.713 (S_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: 13 Temperature: 1.100000 Total energy: -362.131353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.131353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.844749 (E_RNA) where: Base-Base interactions energy: -248.248 where: short stacking energy: -124.036 Base-Backbone interact. energy: -0.003 local terms energy: -114.593226 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -32.266 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: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -363.058873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.058873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.770585 (E_RNA) where: Base-Base interactions energy: -244.110 where: short stacking energy: -118.334 Base-Backbone interact. energy: -0.361 local terms energy: -120.299502 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -354.648245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.648245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.927540 (E_RNA) where: Base-Base interactions energy: -245.448 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.250 local terms energy: -109.229827 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -31.155 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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -339.776606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.776606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.425561 (E_RNA) where: Base-Base interactions energy: -238.515 where: short stacking energy: -107.596 Base-Backbone interact. energy: 0.581 local terms energy: -104.491098 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -321.187427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.187427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.764981 (E_RNA) where: Base-Base interactions energy: -230.459 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.309 local terms energy: -91.996934 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -240.706516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.706516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.549029 (E_RNA) where: Base-Base interactions energy: -161.379 where: short stacking energy: -68.600 Base-Backbone interact. energy: 1.551 local terms energy: -82.721609 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -398.114090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.114090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.347685 (E_RNA) where: Base-Base interactions energy: -265.896 where: short stacking energy: -131.816 Base-Backbone interact. energy: -0.046 local terms energy: -132.405248 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -38.190 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: 14 Temperature: 0.950000 Total energy: -386.918606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.918606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.759773 (E_RNA) where: Base-Base interactions energy: -258.582 where: short stacking energy: -132.564 Base-Backbone interact. energy: -1.435 local terms energy: -128.742325 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 1.841 (S_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: 14 Temperature: 1.000000 Total energy: -378.980068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.980068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.257190 (E_RNA) where: Base-Base interactions energy: -250.244 where: short stacking energy: -116.537 Base-Backbone interact. energy: -1.056 local terms energy: -129.956739 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -342.445994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.445994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.772681 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -99.342 Base-Backbone interact. energy: -0.398 local terms energy: -120.120916 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -376.759301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.759301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.633862 (E_RNA) where: Base-Base interactions energy: -253.275 where: short stacking energy: -126.504 Base-Backbone interact. energy: -0.294 local terms energy: -124.064567 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. 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: -356.184606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.184606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.631120 (E_RNA) where: Base-Base interactions energy: -233.448 where: short stacking energy: -111.954 Base-Backbone interact. energy: -0.519 local terms energy: -122.664268 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -34.179 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: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -351.118943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.118943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.816610 (E_RNA) where: Base-Base interactions energy: -233.693 where: short stacking energy: -108.343 Base-Backbone interact. energy: -0.293 local terms energy: -117.829985 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -342.951581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.951581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.884303 (E_RNA) where: Base-Base interactions energy: -244.443 where: short stacking energy: -126.211 Base-Backbone interact. energy: -0.314 local terms energy: -101.127186 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -320.383657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.383657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.850206 (E_RNA) where: Base-Base interactions energy: -210.198 where: short stacking energy: -90.451 Base-Backbone interact. energy: -0.017 local terms energy: -111.635149 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 1.467 (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: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -279.175988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.175988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.731115 (E_RNA) where: Base-Base interactions energy: -191.887 where: short stacking energy: -96.022 Base-Backbone interact. energy: -0.124 local terms energy: -89.720054 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -403.181182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.181182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.707040 (E_RNA) where: Base-Base interactions energy: -271.881 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.976 local terms energy: -130.849620 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -391.862490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.862490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.863803 (E_RNA) where: Base-Base interactions energy: -263.844 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.048 local terms energy: -128.971709 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -391.476024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.476024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.638319 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.049 local terms energy: -136.164129 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -40.492 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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -376.532783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.532783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.608608 (E_RNA) where: Base-Base interactions energy: -251.866 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.993 local terms energy: -123.748963 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -359.786038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.786038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.272516 (E_RNA) where: Base-Base interactions energy: -235.736 where: short stacking energy: -113.126 Base-Backbone interact. energy: -0.145 local terms energy: -125.391310 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -358.723323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.723323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.068110 (E_RNA) where: Base-Base interactions energy: -233.820 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.002 local terms energy: -125.246165 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -349.220422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.220422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.091526 (E_RNA) where: Base-Base interactions energy: -230.995 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.165 local terms energy: -121.931645 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -332.232250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.232250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.327448 (E_RNA) where: Base-Base interactions energy: -224.681 where: short stacking energy: -112.340 Base-Backbone interact. energy: 0.428 local terms energy: -112.075023 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -331.326354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.326354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.240052 (E_RNA) where: Base-Base interactions energy: -209.386 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.441 local terms energy: -124.413381 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -287.027687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.027687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.337865 (E_RNA) where: Base-Base interactions energy: -189.750 where: short stacking energy: -86.579 Base-Backbone interact. energy: 0.843 local terms energy: -99.431041 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -402.315511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.315511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.503538 (E_RNA) where: Base-Base interactions energy: -263.273 where: short stacking energy: -127.163 Base-Backbone interact. energy: -0.281 local terms energy: -138.948937 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -386.714597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.714597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.851014 (E_RNA) where: Base-Base interactions energy: -258.601 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.045 local terms energy: -130.204768 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -388.005169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.005169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.946683 (E_RNA) where: Base-Base interactions energy: -257.860 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.017 local terms energy: -131.069543 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.942 (S_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: 16 Temperature: 1.050000 Total energy: -372.649318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.649318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.574924 (E_RNA) where: Base-Base interactions energy: -242.196 where: short stacking energy: -127.605 Base-Backbone interact. energy: -1.510 local terms energy: -129.869507 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -364.505252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.505252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.295662 (E_RNA) where: Base-Base interactions energy: -240.767 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.161 local terms energy: -124.368503 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -344.384431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.384431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.737661 (E_RNA) where: Base-Base interactions energy: -238.355 where: short stacking energy: -112.148 Base-Backbone interact. energy: -0.257 local terms energy: -112.125886 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -340.065591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.065591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.230293 (E_RNA) where: Base-Base interactions energy: -223.256 where: short stacking energy: -107.890 Base-Backbone interact. energy: -0.918 local terms energy: -117.055968 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 1.165 (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: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -341.715927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.715927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.933377 (E_RNA) where: Base-Base interactions energy: -231.169 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.150 local terms energy: -111.613610 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 1.217 (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: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -322.976267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.976267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.447925 (E_RNA) where: Base-Base interactions energy: -217.969 where: short stacking energy: -107.108 Base-Backbone interact. energy: -0.159 local terms energy: -106.319553 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -316.176514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.176514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.157241 (E_RNA) where: Base-Base interactions energy: -219.605 where: short stacking energy: -103.747 Base-Backbone interact. energy: -0.903 local terms energy: -96.648867 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -398.991170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.991170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.075598 (E_RNA) where: Base-Base interactions energy: -265.643 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.299 local terms energy: -133.133993 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -36.917 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -389.721467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.721467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.988749 (E_RNA) where: Base-Base interactions energy: -246.859 where: short stacking energy: -122.491 Base-Backbone interact. energy: -1.645 local terms energy: -141.485311 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -384.889632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.889632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.828969 (E_RNA) where: Base-Base interactions energy: -248.542 where: short stacking energy: -125.078 Base-Backbone interact. energy: 0.140 local terms energy: -137.427823 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -377.144459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.144459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.079692 (E_RNA) where: Base-Base interactions energy: -250.024 where: short stacking energy: -124.158 Base-Backbone interact. energy: -2.464 local terms energy: -125.591185 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -362.617128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.617128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.337793 (E_RNA) where: Base-Base interactions energy: -248.603 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.010 local terms energy: -115.724344 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 1.721 (S_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: 17 Temperature: 1.150000 Total energy: -347.971204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.971204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.514997 (E_RNA) where: Base-Base interactions energy: -238.861 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.031 local terms energy: -110.622721 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 1.544 (S_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: 17 Temperature: 1.200000 Total energy: -350.495938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.495938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.369738 (E_RNA) where: Base-Base interactions energy: -223.645 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.047 local terms energy: -128.677095 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 1.874 (S_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: 17 Temperature: 1.250000 Total energy: -351.529629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.529629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.976500 (E_RNA) where: Base-Base interactions energy: -227.680 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.977 local terms energy: -123.319884 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -330.686840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.686840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.078866 (E_RNA) where: Base-Base interactions energy: -217.721 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.066 local terms energy: -113.292292 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -326.711122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.711122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.255287 (E_RNA) where: Base-Base interactions energy: -214.249 where: short stacking energy: -107.131 Base-Backbone interact. energy: -0.043 local terms energy: -113.963722 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -394.807547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.807547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.055446 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -135.900 Base-Backbone interact. energy: -0.124 local terms energy: -130.816658 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 1.248 (S_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: 18 Temperature: 0.950000 Total energy: -393.158165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.158165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.320249 (E_RNA) where: Base-Base interactions energy: -260.142 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.692 local terms energy: -133.486385 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 1.162 (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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -384.999724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.999724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.131054 (E_RNA) where: Base-Base interactions energy: -255.510 where: short stacking energy: -126.597 Base-Backbone interact. energy: -1.062 local terms energy: -128.559728 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -368.926710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.926710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.080347 (E_RNA) where: Base-Base interactions energy: -248.407 where: short stacking energy: -123.977 Base-Backbone interact. energy: 1.461 local terms energy: -125.133885 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -362.206162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.206162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.793689 (E_RNA) where: Base-Base interactions energy: -241.609 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.821 local terms energy: -120.363936 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -362.696292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.696292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.104452 (E_RNA) where: Base-Base interactions energy: -243.739 where: short stacking energy: -121.851 Base-Backbone interact. energy: -0.169 local terms energy: -121.196304 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 2.408 (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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -350.498492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.498492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.219576 (E_RNA) where: Base-Base interactions energy: -230.548 where: short stacking energy: -125.803 Base-Backbone interact. energy: -0.822 local terms energy: -119.850098 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -345.810801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.810801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.610220 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -117.236 Base-Backbone interact. energy: -1.051 local terms energy: -114.489360 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. 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: -322.456484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.456484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.042366 (E_RNA) where: Base-Base interactions energy: -213.225 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.455 local terms energy: -109.362741 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -324.360142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.360142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.986218 (E_RNA) where: Base-Base interactions energy: -213.057 where: short stacking energy: -95.488 Base-Backbone interact. energy: -0.014 local terms energy: -115.915757 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -402.951038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.951038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.820678 (E_RNA) where: Base-Base interactions energy: -261.858 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.310 local terms energy: -141.652976 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -390.314800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.314800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.533348 (E_RNA) where: Base-Base interactions energy: -257.792 where: short stacking energy: -124.841 Base-Backbone interact. energy: -0.072 local terms energy: -132.668982 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -390.298702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.298702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.463341 (E_RNA) where: Base-Base interactions energy: -256.625 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.124 local terms energy: -133.713769 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -378.116772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.116772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.817777 (E_RNA) where: Base-Base interactions energy: -247.966 where: short stacking energy: -124.056 Base-Backbone interact. energy: 0.501 local terms energy: -132.353554 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -366.611494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.611494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.025409 (E_RNA) where: Base-Base interactions energy: -246.743 where: short stacking energy: -118.615 Base-Backbone interact. energy: -3.698 local terms energy: -117.583919 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -352.135407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.135407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.393346 (E_RNA) where: Base-Base interactions energy: -225.204 where: short stacking energy: -110.616 Base-Backbone interact. energy: -0.351 local terms energy: -127.838192 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -339.259218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.259218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.855731 (E_RNA) where: Base-Base interactions energy: -232.383 where: short stacking energy: -110.845 Base-Backbone interact. energy: -0.579 local terms energy: -106.893589 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -329.812959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.812959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.354980 (E_RNA) where: Base-Base interactions energy: -216.119 where: short stacking energy: -108.538 Base-Backbone interact. energy: 0.030 local terms energy: -115.266027 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -348.846845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.846845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.736259 (E_RNA) where: Base-Base interactions energy: -237.126 where: short stacking energy: -116.381 Base-Backbone interact. energy: -1.161 local terms energy: -112.448890 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -305.708973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.708973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.652774 (E_RNA) where: Base-Base interactions energy: -207.823 where: short stacking energy: -102.719 Base-Backbone interact. energy: -0.762 local terms energy: -105.066977 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -401.510233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.510233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.819281 (E_RNA) where: Base-Base interactions energy: -262.226 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.139 local terms energy: -139.454394 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -390.126076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.126076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.333822 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.047 local terms energy: -124.222784 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -380.663032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.663032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.962749 (E_RNA) where: Base-Base interactions energy: -251.856 where: short stacking energy: -124.989 Base-Backbone interact. energy: 0.007 local terms energy: -130.114551 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 1.300 (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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -360.771788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.820638 (E_RNA) where: Base-Base interactions energy: -237.924 where: short stacking energy: -117.191 Base-Backbone interact. energy: 0.298 local terms energy: -124.194625 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -358.473515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.473515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.233435 (E_RNA) where: Base-Base interactions energy: -238.037 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.009 local terms energy: -122.188262 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -370.226998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.226998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.772219 (E_RNA) where: Base-Base interactions energy: -250.759 where: short stacking energy: -123.290 Base-Backbone interact. energy: -0.403 local terms energy: -119.610300 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -355.909302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.909302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.717356 (E_RNA) where: Base-Base interactions energy: -246.438 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.990 local terms energy: -109.289878 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -316.776798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.776798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.385428 (E_RNA) where: Base-Base interactions energy: -209.739 where: short stacking energy: -101.486 Base-Backbone interact. energy: 1.183 local terms energy: -113.829092 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -335.508625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.508625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.343274 (E_RNA) where: Base-Base interactions energy: -217.756 where: short stacking energy: -104.916 Base-Backbone interact. energy: -0.155 local terms energy: -118.432485 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -301.892386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.892386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.079714 (E_RNA) where: Base-Base interactions energy: -208.043 where: short stacking energy: -87.445 Base-Backbone interact. energy: -0.245 local terms energy: -98.792469 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -391.929529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.929529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.655367 (E_RNA) where: Base-Base interactions energy: -269.356 where: short stacking energy: -141.880 Base-Backbone interact. energy: -1.792 local terms energy: -121.507649 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -392.502880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.502880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.522004 (E_RNA) where: Base-Base interactions energy: -258.414 where: short stacking energy: -126.928 Base-Backbone interact. energy: -0.003 local terms energy: -135.105724 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -374.827538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.827538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.152212 (E_RNA) where: Base-Base interactions energy: -251.956 where: short stacking energy: -127.148 Base-Backbone interact. energy: 0.018 local terms energy: -124.214459 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -371.583713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.583713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.048605 (E_RNA) where: Base-Base interactions energy: -246.954 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.036 local terms energy: -125.059022 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -362.028847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.028847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.999328 (E_RNA) where: Base-Base interactions energy: -236.609 where: short stacking energy: -117.907 Base-Backbone interact. energy: -1.365 local terms energy: -125.025793 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -351.472158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.472158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.412271 (E_RNA) where: Base-Base interactions energy: -232.330 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.050 local terms energy: -120.032282 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -350.992989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.992989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.613597 (E_RNA) where: Base-Base interactions energy: -238.832 where: short stacking energy: -117.800 Base-Backbone interact. energy: -0.095 local terms energy: -113.686612 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -335.192695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.192695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.547114 (E_RNA) where: Base-Base interactions energy: -226.893 where: short stacking energy: -106.866 Base-Backbone interact. energy: -0.306 local terms energy: -109.348342 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 1.354 (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: 21 Temperature: 1.300000 Total energy: -295.251925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.251925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.897075 (E_RNA) where: Base-Base interactions energy: -202.719 where: short stacking energy: -101.754 Base-Backbone interact. energy: -0.014 local terms energy: -98.164196 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -312.405639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.405639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.912041 (E_RNA) where: Base-Base interactions energy: -216.833 where: short stacking energy: -108.192 Base-Backbone interact. energy: -0.006 local terms energy: -97.072828 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -397.353040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.353040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.261436 (E_RNA) where: Base-Base interactions energy: -262.053 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.615 local terms energy: -135.593009 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -392.669961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.669961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.913947 (E_RNA) where: Base-Base interactions energy: -258.667 where: short stacking energy: -127.388 Base-Backbone interact. energy: 0.113 local terms energy: -134.359976 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -376.935436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.935436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.823454 (E_RNA) where: Base-Base interactions energy: -246.797 where: short stacking energy: -125.645 Base-Backbone interact. energy: -1.138 local terms energy: -130.888831 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -373.571581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.571581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.220970 (E_RNA) where: Base-Base interactions energy: -244.237 where: short stacking energy: -125.431 Base-Backbone interact. energy: -0.071 local terms energy: -129.913788 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -346.933545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.933545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.245517 (E_RNA) where: Base-Base interactions energy: -218.053 where: short stacking energy: -103.389 Base-Backbone interact. energy: -0.780 local terms energy: -129.411591 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -354.755125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.755125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.623421 (E_RNA) where: Base-Base interactions energy: -240.352 where: short stacking energy: -116.878 Base-Backbone interact. energy: -0.001 local terms energy: -115.269979 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.868 (S_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: 22 Temperature: 1.200000 Total energy: -348.630379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.630379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.978289 (E_RNA) where: Base-Base interactions energy: -232.794 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.757 local terms energy: -116.427613 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 1.348 (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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -339.616921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.616921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.462466 (E_RNA) where: Base-Base interactions energy: -239.814 where: short stacking energy: -113.171 Base-Backbone interact. energy: -0.022 local terms energy: -100.626026 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 0.846 (S_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: 22 Temperature: 1.300000 Total energy: -333.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.651136 (E_RNA) where: Base-Base interactions energy: -232.301 where: short stacking energy: -115.113 Base-Backbone interact. energy: -0.027 local terms energy: -106.323348 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -334.069741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.069741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.122428 (E_RNA) where: Base-Base interactions energy: -227.050 where: short stacking energy: -101.974 Base-Backbone interact. energy: -0.036 local terms energy: -108.035992 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -403.370834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.370834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.792155 (E_RNA) where: Base-Base interactions energy: -271.970 where: short stacking energy: -128.549 Base-Backbone interact. energy: -1.076 local terms energy: -130.746530 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -35.852 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -381.414533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.414533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.531308 (E_RNA) where: Base-Base interactions energy: -256.354 where: short stacking energy: -131.403 Base-Backbone interact. energy: -0.121 local terms energy: -126.056482 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -378.895468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.895468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.789787 (E_RNA) where: Base-Base interactions energy: -257.837 where: short stacking energy: -128.725 Base-Backbone interact. energy: 1.234 local terms energy: -123.187060 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -367.921578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.921578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.336517 (E_RNA) where: Base-Base interactions energy: -245.783 where: short stacking energy: -119.699 Base-Backbone interact. energy: -2.964 local terms energy: -119.589150 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -36.858 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: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -368.551631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.551631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.121205 (E_RNA) where: Base-Base interactions energy: -244.390 where: short stacking energy: -115.026 Base-Backbone interact. energy: -0.069 local terms energy: -124.662069 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -352.836570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.836570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.986360 (E_RNA) where: Base-Base interactions energy: -240.993 where: short stacking energy: -110.748 Base-Backbone interact. energy: -0.006 local terms energy: -111.987686 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -35.698 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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -339.900538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.900538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.971034 (E_RNA) where: Base-Base interactions energy: -220.888 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.315 local terms energy: -120.767705 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 2.070 (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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -337.071459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.071459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.839039 (E_RNA) where: Base-Base interactions energy: -226.469 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.105 local terms energy: -113.265419 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -334.651764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.651764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.040931 (E_RNA) where: Base-Base interactions energy: -229.956 where: short stacking energy: -110.825 Base-Backbone interact. energy: -1.021 local terms energy: -107.064845 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -311.988967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.988967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.529110 (E_RNA) where: Base-Base interactions energy: -212.708 where: short stacking energy: -92.003 Base-Backbone interact. energy: -0.073 local terms energy: -99.747644 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -384.804406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.804406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.911992 (E_RNA) where: Base-Base interactions energy: -257.773 where: short stacking energy: -121.636 Base-Backbone interact. energy: -0.955 local terms energy: -126.184740 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -380.821207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.821207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.823874 (E_RNA) where: Base-Base interactions energy: -248.432 where: short stacking energy: -113.903 Base-Backbone interact. energy: -0.224 local terms energy: -133.167074 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 1.003 (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: 24 Temperature: 1.000000 Total energy: -376.051120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.051120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.802367 (E_RNA) where: Base-Base interactions energy: -253.429 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.339 local terms energy: -123.034040 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -34.321 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -359.588603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.588603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.633367 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.023 local terms energy: -124.212206 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 1.045 (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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -350.104192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.104192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.409824 (E_RNA) where: Base-Base interactions energy: -232.369 where: short stacking energy: -116.975 Base-Backbone interact. energy: -0.707 local terms energy: -117.333915 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -357.204193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.204193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.213203 (E_RNA) where: Base-Base interactions energy: -236.218 where: short stacking energy: -108.970 Base-Backbone interact. energy: -0.020 local terms energy: -121.975394 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -36.394 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -334.686175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.686175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.967799 (E_RNA) where: Base-Base interactions energy: -225.502 where: short stacking energy: -113.181 Base-Backbone interact. energy: -0.195 local terms energy: -110.270530 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -343.061818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.061818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.421868 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.444 local terms energy: -114.381504 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -325.473802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.473802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.486944 (E_RNA) where: Base-Base interactions energy: -217.181 where: short stacking energy: -97.782 Base-Backbone interact. energy: 0.051 local terms energy: -109.356835 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -315.218839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.218839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.222979 (E_RNA) where: Base-Base interactions energy: -213.831 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.748 local terms energy: -102.643521 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 2.004 (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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -390.593563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.593563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.402158 (E_RNA) where: Base-Base interactions energy: -262.771 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.005 local terms energy: -129.626675 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 1.809 (S_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: 25 Temperature: 0.950000 Total energy: -390.191392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.191392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.500691 (E_RNA) where: Base-Base interactions energy: -258.517 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.265 local terms energy: -132.718878 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -386.542801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.542801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.124781 (E_RNA) where: Base-Base interactions energy: -258.535 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.003 local terms energy: -128.587567 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -367.363751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.363751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.103840 (E_RNA) where: Base-Base interactions energy: -242.921 where: short stacking energy: -119.658 Base-Backbone interact. energy: -1.044 local terms energy: -124.138929 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -373.705526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.705526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.931114 (E_RNA) where: Base-Base interactions energy: -252.917 where: short stacking energy: -116.259 Base-Backbone interact. energy: 0.128 local terms energy: -121.141518 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -354.997087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.997087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.063713 (E_RNA) where: Base-Base interactions energy: -235.898 where: short stacking energy: -115.234 Base-Backbone interact. energy: -0.641 local terms energy: -119.524391 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -350.051625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.051625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.517500 (E_RNA) where: Base-Base interactions energy: -234.039 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.980 local terms energy: -117.497999 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -346.835921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.835921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.039060 (E_RNA) where: Base-Base interactions energy: -233.912 where: short stacking energy: -119.938 Base-Backbone interact. energy: 0.850 local terms energy: -115.976307 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -340.673848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.673848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.183251 (E_RNA) where: Base-Base interactions energy: -232.351 where: short stacking energy: -115.912 Base-Backbone interact. energy: -1.070 local terms energy: -108.761919 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -331.381567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.381567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.965532 (E_RNA) where: Base-Base interactions energy: -222.213 where: short stacking energy: -105.222 Base-Backbone interact. energy: 0.205 local terms energy: -109.957518 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -388.425242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.425242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.483717 (E_RNA) where: Base-Base interactions energy: -260.903 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.053 local terms energy: -128.527701 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -39.107 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -390.408648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.408648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.414478 (E_RNA) where: Base-Base interactions energy: -257.774 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.639 local terms energy: -133.001868 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 1.006 (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: 26 Temperature: 1.000000 Total energy: -378.844371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.844371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.554362 (E_RNA) where: Base-Base interactions energy: -251.993 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.466 local terms energy: -127.094884 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -377.818511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.818511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.121519 (E_RNA) where: Base-Base interactions energy: -250.461 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.208 local terms energy: -128.452796 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -364.229152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.229152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.938331 (E_RNA) where: Base-Base interactions energy: -244.498 where: short stacking energy: -114.948 Base-Backbone interact. energy: -0.283 local terms energy: -120.157533 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -30.469 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -349.203088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.203088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.885143 (E_RNA) where: Base-Base interactions energy: -235.690 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.089 local terms energy: -114.106112 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -358.139130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.139130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.796291 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.056 local terms energy: -122.982249 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -339.597593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.597593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.038190 (E_RNA) where: Base-Base interactions energy: -223.381 where: short stacking energy: -105.181 Base-Backbone interact. energy: -0.471 local terms energy: -117.186566 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -341.434833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.434833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.863081 (E_RNA) where: Base-Base interactions energy: -233.535 where: short stacking energy: -117.273 Base-Backbone interact. energy: -0.100 local terms energy: -109.227268 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -310.767833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.767833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.402719 (E_RNA) where: Base-Base interactions energy: -200.934 where: short stacking energy: -99.607 Base-Backbone interact. energy: 1.421 local terms energy: -112.889880 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -405.230312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.230312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.130839 (E_RNA) where: Base-Base interactions energy: -270.502 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.177 local terms energy: -135.452464 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -400.618333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.618333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.671794 (E_RNA) where: Base-Base interactions energy: -264.229 where: short stacking energy: -129.705 Base-Backbone interact. energy: -0.254 local terms energy: -137.188384 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -386.341407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.341407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.202660 (E_RNA) where: Base-Base interactions energy: -264.120 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.003 local terms energy: -124.079857 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -379.913953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.913953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405094 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.021 local terms energy: -124.126075 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -42.746 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -368.751244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.751244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.618109 (E_RNA) where: Base-Base interactions energy: -241.510 where: short stacking energy: -124.406 Base-Backbone interact. energy: -0.573 local terms energy: -128.535612 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 1.867 (S_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: 27 Temperature: 1.150000 Total energy: -353.355103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.355103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.523438 (E_RNA) where: Base-Base interactions energy: -236.631 where: short stacking energy: -110.128 Base-Backbone interact. energy: 0.518 local terms energy: -117.410029 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -345.115156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.115156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.938680 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -104.273 Base-Backbone interact. energy: -0.001 local terms energy: -113.680334 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -345.309143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.309143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.264021 (E_RNA) where: Base-Base interactions energy: -232.860 where: short stacking energy: -115.015 Base-Backbone interact. energy: -1.800 local terms energy: -111.604094 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -318.120522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.120522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.020463 (E_RNA) where: Base-Base interactions energy: -208.796 where: short stacking energy: -100.478 Base-Backbone interact. energy: -0.108 local terms energy: -110.115933 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -322.645903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.645903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.152066 (E_RNA) where: Base-Base interactions energy: -205.777 where: short stacking energy: -95.942 Base-Backbone interact. energy: -0.499 local terms energy: -117.876177 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -385.401061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.401061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.832328 (E_RNA) where: Base-Base interactions energy: -257.504 where: short stacking energy: -129.411 Base-Backbone interact. energy: -0.101 local terms energy: -131.227509 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -382.940840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.940840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.148213 (E_RNA) where: Base-Base interactions energy: -263.242 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.155 local terms energy: -119.750650 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -37.961 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -381.975809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.975809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.406876 (E_RNA) where: Base-Base interactions energy: -254.266 where: short stacking energy: -127.091 Base-Backbone interact. energy: -0.144 local terms energy: -127.997439 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -36.698 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: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -378.619175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.619175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.729528 (E_RNA) where: Base-Base interactions energy: -254.737 where: short stacking energy: -114.280 Base-Backbone interact. energy: -0.738 local terms energy: -123.255206 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -37.179 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: 28 Temperature: 1.100000 Total energy: -374.009546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.009546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.269705 (E_RNA) where: Base-Base interactions energy: -244.669 where: short stacking energy: -125.488 Base-Backbone interact. energy: -0.565 local terms energy: -131.035599 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -354.324832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.324832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.108262 (E_RNA) where: Base-Base interactions energy: -234.304 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.031 local terms energy: -122.772788 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -348.367336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.367336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.178458 (E_RNA) where: Base-Base interactions energy: -237.355 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.266 local terms energy: -113.556987 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 2.811 (S_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: 28 Temperature: 1.250000 Total energy: -327.614373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.614373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.415567 (E_RNA) where: Base-Base interactions energy: -217.046 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.385 local terms energy: -110.984134 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -337.039322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.039322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.709241 (E_RNA) where: Base-Base interactions energy: -214.337 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.007 local terms energy: -124.365629 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -316.142795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.142795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.772173 (E_RNA) where: Base-Base interactions energy: -222.710 where: short stacking energy: -107.556 Base-Backbone interact. energy: -0.770 local terms energy: -98.292912 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -398.442969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.563609 (E_RNA) where: Base-Base interactions energy: -269.710 where: short stacking energy: -130.127 Base-Backbone interact. energy: -0.258 local terms energy: -128.595836 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -389.743607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.743607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.895255 (E_RNA) where: Base-Base interactions energy: -264.985 where: short stacking energy: -129.410 Base-Backbone interact. energy: -0.499 local terms energy: -124.410697 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -34.337 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: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -390.074511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.074511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.047271 (E_RNA) where: Base-Base interactions energy: -260.005 where: short stacking energy: -133.912 Base-Backbone interact. energy: 1.912 local terms energy: -132.954464 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.973 (S_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: 29 Temperature: 1.050000 Total energy: -379.530637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.530637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.178456 (E_RNA) where: Base-Base interactions energy: -251.159 where: short stacking energy: -125.546 Base-Backbone interact. energy: -0.010 local terms energy: -129.009174 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -370.526109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.526109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.652084 (E_RNA) where: Base-Base interactions energy: -256.237 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.104 local terms energy: -114.311659 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -35.393 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -359.307804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.307804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.573516 (E_RNA) where: Base-Base interactions energy: -239.039 where: short stacking energy: -112.174 Base-Backbone interact. energy: -0.598 local terms energy: -120.936036 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -343.620761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.620761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377867 (E_RNA) where: Base-Base interactions energy: -238.704 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.096 local terms energy: -106.578156 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -318.392185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.392185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.003471 (E_RNA) where: Base-Base interactions energy: -210.517 where: short stacking energy: -107.049 Base-Backbone interact. energy: -0.184 local terms energy: -111.302865 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -332.267099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.267099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.712854 (E_RNA) where: Base-Base interactions energy: -226.519 where: short stacking energy: -105.740 Base-Backbone interact. energy: -0.209 local terms energy: -109.984687 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -338.819697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.819697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.383134 (E_RNA) where: Base-Base interactions energy: -225.444 where: short stacking energy: -104.120 Base-Backbone interact. energy: -0.998 local terms energy: -114.941816 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 2.563 (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: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -390.656973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.656973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.153659 (E_RNA) where: Base-Base interactions energy: -261.174 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.013 local terms energy: -129.966133 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -392.583377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.583377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.984652 (E_RNA) where: Base-Base interactions energy: -259.941 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.408 local terms energy: -132.635978 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -36.907 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: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -369.856641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.856641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.211125 (E_RNA) where: Base-Base interactions energy: -246.758 where: short stacking energy: -117.297 Base-Backbone interact. energy: 0.219 local terms energy: -123.673025 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -31.056 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: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -383.105434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.105434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.090622 (E_RNA) where: Base-Base interactions energy: -258.972 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.345 local terms energy: -125.773665 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -374.159518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.159518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.991172 (E_RNA) where: Base-Base interactions energy: -251.844 where: short stacking energy: -123.627 Base-Backbone interact. energy: -0.554 local terms energy: -123.592497 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 1.832 (S_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: 30 Temperature: 1.150000 Total energy: -354.135206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.135206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.428806 (E_RNA) where: Base-Base interactions energy: -237.821 where: short stacking energy: -114.410 Base-Backbone interact. energy: -0.020 local terms energy: -117.588112 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 1.294 (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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -339.142868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.142868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.453606 (E_RNA) where: Base-Base interactions energy: -228.911 where: short stacking energy: -109.068 Base-Backbone interact. energy: -0.961 local terms energy: -109.582075 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -32.068 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: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -314.553986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.553986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.520141 (E_RNA) where: Base-Base interactions energy: -213.918 where: short stacking energy: -98.596 Base-Backbone interact. energy: 0.172 local terms energy: -104.773997 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -319.303506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.303506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.806529 (E_RNA) where: Base-Base interactions energy: -218.246 where: short stacking energy: -100.024 Base-Backbone interact. energy: -1.269 local terms energy: -101.291271 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -316.667327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.667327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.374165 (E_RNA) where: Base-Base interactions energy: -225.461 where: short stacking energy: -102.921 Base-Backbone interact. energy: -0.039 local terms energy: -91.874968 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -395.953701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.953701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.506800 (E_RNA) where: Base-Base interactions energy: -256.399 where: short stacking energy: -133.669 Base-Backbone interact. energy: -0.873 local terms energy: -139.235344 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -375.730578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.730578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.916073 (E_RNA) where: Base-Base interactions energy: -252.830 where: short stacking energy: -119.245 Base-Backbone interact. energy: 1.128 local terms energy: -124.213585 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -371.733056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.733056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.383230 (E_RNA) where: Base-Base interactions energy: -250.698 where: short stacking energy: -122.709 Base-Backbone interact. energy: -0.767 local terms energy: -120.918044 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -367.698868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.698868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.549566 (E_RNA) where: Base-Base interactions energy: -242.804 where: short stacking energy: -127.926 Base-Backbone interact. energy: -0.003 local terms energy: -126.741804 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -364.362194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.362194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.148576 (E_RNA) where: Base-Base interactions energy: -244.197 where: short stacking energy: -125.584 Base-Backbone interact. energy: -0.066 local terms energy: -120.885623 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -371.083206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.083206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.816774 (E_RNA) where: Base-Base interactions energy: -243.733 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.025 local terms energy: -128.058648 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -345.500918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.500918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.239741 (E_RNA) where: Base-Base interactions energy: -236.329 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.009 local terms energy: -110.901865 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 1.739 (S_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: 31 Temperature: 1.250000 Total energy: -347.812535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.812535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.425724 (E_RNA) where: Base-Base interactions energy: -226.267 where: short stacking energy: -121.649 Base-Backbone interact. energy: -0.006 local terms energy: -122.152821 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -319.139145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.139145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.263638 (E_RNA) where: Base-Base interactions energy: -211.918 where: short stacking energy: -101.416 Base-Backbone interact. energy: -0.006 local terms energy: -109.340237 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -332.549019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.549019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.143573 (E_RNA) where: Base-Base interactions energy: -220.844 where: short stacking energy: -103.353 Base-Backbone interact. energy: -0.088 local terms energy: -112.211196 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -30.809 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: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -394.222275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.222275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.286204 (E_RNA) where: Base-Base interactions energy: -257.128 where: short stacking energy: -130.309 Base-Backbone interact. energy: -0.697 local terms energy: -137.460996 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 1.064 (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: 32 Temperature: 0.950000 Total energy: -407.696882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.696882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.995853 (E_RNA) where: Base-Base interactions energy: -269.981 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.052 local terms energy: -137.963651 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -379.427918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.427918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.312399 (E_RNA) where: Base-Base interactions energy: -246.931 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.078 local terms energy: -133.304056 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -370.196291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.196291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.978716 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -114.959 Base-Backbone interact. energy: -0.589 local terms energy: -129.017462 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -365.362729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.362729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.590087 (E_RNA) where: Base-Base interactions energy: -241.807 where: short stacking energy: -117.703 Base-Backbone interact. energy: -0.081 local terms energy: -123.701901 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -360.833424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.833424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.105110 (E_RNA) where: Base-Base interactions energy: -243.463 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.053 local terms energy: -119.589533 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -353.460080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.460080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.225787 (E_RNA) where: Base-Base interactions energy: -229.056 where: short stacking energy: -113.182 Base-Backbone interact. energy: -0.025 local terms energy: -126.144693 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -351.891505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.891505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.373209 (E_RNA) where: Base-Base interactions energy: -236.362 where: short stacking energy: -101.650 Base-Backbone interact. energy: -0.545 local terms energy: -115.466849 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -336.038730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.038730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.996659 (E_RNA) where: Base-Base interactions energy: -214.892 where: short stacking energy: -99.136 Base-Backbone interact. energy: -0.116 local terms energy: -121.988406 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -330.069074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.069074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.209091 (E_RNA) where: Base-Base interactions energy: -227.915 where: short stacking energy: -106.506 Base-Backbone interact. energy: -0.212 local terms energy: -103.082915 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 1.140 (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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -384.275957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.275957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.883961 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -124.437 Base-Backbone interact. energy: -0.291 local terms energy: -135.228234 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -36.708 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: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -387.525149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.525149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.099430 (E_RNA) where: Base-Base interactions energy: -259.830 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.168 local terms energy: -128.101594 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -373.054122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.054122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.375408 (E_RNA) where: Base-Base interactions energy: -255.431 where: short stacking energy: -114.409 Base-Backbone interact. energy: -0.164 local terms energy: -117.780211 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -375.066959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.066959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.392319 (E_RNA) where: Base-Base interactions energy: -266.609 where: short stacking energy: -129.987 Base-Backbone interact. energy: -0.075 local terms energy: -108.707972 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -34.787 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -365.122516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.122516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.622726 (E_RNA) where: Base-Base interactions energy: -246.256 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.608 local terms energy: -118.758804 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -370.183143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.183143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.690312 (E_RNA) where: Base-Base interactions energy: -240.454 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.228 local terms energy: -130.008645 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -341.332504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.332504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.834089 (E_RNA) where: Base-Base interactions energy: -229.326 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.011 local terms energy: -113.496137 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -345.804811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.804811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.972876 (E_RNA) where: Base-Base interactions energy: -233.432 where: short stacking energy: -110.191 Base-Backbone interact. energy: -0.957 local terms energy: -112.584130 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -337.020549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.020549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.134101 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -115.136 Base-Backbone interact. energy: -0.220 local terms energy: -108.237691 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -334.569000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.569000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.762763 (E_RNA) where: Base-Base interactions energy: -221.110 where: short stacking energy: -108.085 Base-Backbone interact. energy: -0.290 local terms energy: -115.362088 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -392.530685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.530685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.422267 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.017 local terms energy: -132.906982 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -384.476000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.476000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.910703 (E_RNA) where: Base-Base interactions energy: -252.101 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.660 local terms energy: -132.149523 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -387.896201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.896201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.203371 (E_RNA) where: Base-Base interactions energy: -261.729 where: short stacking energy: -125.957 Base-Backbone interact. energy: -0.725 local terms energy: -125.749399 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -367.486091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.486091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.768158 (E_RNA) where: Base-Base interactions energy: -245.744 where: short stacking energy: -118.575 Base-Backbone interact. energy: -0.033 local terms energy: -121.991078 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -371.499309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.499309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.739151 (E_RNA) where: Base-Base interactions energy: -250.874 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.006 local terms energy: -120.859113 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -37.791 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -354.535866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.535866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.308595 (E_RNA) where: Base-Base interactions energy: -234.855 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.089 local terms energy: -121.364704 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -352.530633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.530633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.934798 (E_RNA) where: Base-Base interactions energy: -238.103 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.001 local terms energy: -114.830883 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -327.931692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.931692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.668189 (E_RNA) where: Base-Base interactions energy: -221.574 where: short stacking energy: -109.965 Base-Backbone interact. energy: -0.831 local terms energy: -107.263177 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -335.353820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.353820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.863940 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -101.733 Base-Backbone interact. energy: -0.037 local terms energy: -107.609394 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -323.120753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.120753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.923418 (E_RNA) where: Base-Base interactions energy: -216.903 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.789 local terms energy: -107.231277 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 1.803 (S_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: 35 Temperature: 0.900000 Total energy: -398.635978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.635978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.528685 (E_RNA) where: Base-Base interactions energy: -268.340 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.038 local terms energy: -131.150537 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.893 (S_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: 35 Temperature: 0.950000 Total energy: -392.878416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.878416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.390563 (E_RNA) where: Base-Base interactions energy: -266.562 where: short stacking energy: -133.428 Base-Backbone interact. energy: -0.019 local terms energy: -126.809661 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -38.733 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: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -384.097795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.097795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.467987 (E_RNA) where: Base-Base interactions energy: -256.772 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.021 local terms energy: -127.674498 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -35.418 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -374.901489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.901489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.979070 (E_RNA) where: Base-Base interactions energy: -253.269 where: short stacking energy: -120.848 Base-Backbone interact. energy: -0.041 local terms energy: -121.669030 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -369.155689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.155689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.697174 (E_RNA) where: Base-Base interactions energy: -240.607 where: short stacking energy: -114.153 Base-Backbone interact. energy: -0.002 local terms energy: -129.088234 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -365.391235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.391235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958833 (E_RNA) where: Base-Base interactions energy: -244.566 where: short stacking energy: -127.904 Base-Backbone interact. energy: -0.519 local terms energy: -120.873082 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -355.556803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.556803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.830857 (E_RNA) where: Base-Base interactions energy: -234.658 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.592 local terms energy: -120.580519 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -346.050658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.050658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.561589 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -105.767 Base-Backbone interact. energy: 0.354 local terms energy: -124.128491 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 1.511 (S_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: 35 Temperature: 1.300000 Total energy: -309.011769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.011769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.685127 (E_RNA) where: Base-Base interactions energy: -205.944 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.318 local terms energy: -103.422552 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -325.558393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.558393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.851722 (E_RNA) where: Base-Base interactions energy: -215.697 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.584 local terms energy: -109.571199 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -400.659617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.659617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.210251 (E_RNA) where: Base-Base interactions energy: -264.636 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.008 local terms energy: -136.566399 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -392.851453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.851453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.637549 (E_RNA) where: Base-Base interactions energy: -253.526 where: short stacking energy: -126.693 Base-Backbone interact. energy: -0.003 local terms energy: -140.108435 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -379.889584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.889584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.054916 (E_RNA) where: Base-Base interactions energy: -247.851 where: short stacking energy: -112.432 Base-Backbone interact. energy: -0.353 local terms energy: -131.850785 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -372.741585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.741585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.149413 (E_RNA) where: Base-Base interactions energy: -241.765 where: short stacking energy: -125.716 Base-Backbone interact. energy: -0.620 local terms energy: -130.763781 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -363.864717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.864717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.959954 (E_RNA) where: Base-Base interactions energy: -247.269 where: short stacking energy: -118.570 Base-Backbone interact. energy: -0.350 local terms energy: -116.341495 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -36.430 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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -355.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.358075 (E_RNA) where: Base-Base interactions energy: -236.549 where: short stacking energy: -110.421 Base-Backbone interact. energy: -0.603 local terms energy: -118.205587 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -355.620529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.620529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.371194 (E_RNA) where: Base-Base interactions energy: -236.738 where: short stacking energy: -110.435 Base-Backbone interact. energy: -0.134 local terms energy: -119.499681 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -346.016859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.016859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.520114 (E_RNA) where: Base-Base interactions energy: -240.255 where: short stacking energy: -124.223 Base-Backbone interact. energy: -0.007 local terms energy: -108.258141 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -326.612551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.612551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.626410 (E_RNA) where: Base-Base interactions energy: -216.781 where: short stacking energy: -100.861 Base-Backbone interact. energy: -0.018 local terms energy: -110.827531 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -313.513991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.513991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.338767 (E_RNA) where: Base-Base interactions energy: -212.856 where: short stacking energy: -98.764 Base-Backbone interact. energy: -0.318 local terms energy: -101.165615 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -400.412812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.412812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.952760 (E_RNA) where: Base-Base interactions energy: -262.386 where: short stacking energy: -136.080 Base-Backbone interact. energy: 0.099 local terms energy: -138.665335 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -42.354 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: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -394.974872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.974872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.736180 (E_RNA) where: Base-Base interactions energy: -269.870 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.467 local terms energy: -125.399675 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -39.836 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -386.163146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.163146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.677984 (E_RNA) where: Base-Base interactions energy: -261.815 where: short stacking energy: -129.953 Base-Backbone interact. energy: -0.002 local terms energy: -124.861875 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -373.440175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.440175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.757927 (E_RNA) where: Base-Base interactions energy: -248.203 where: short stacking energy: -115.445 Base-Backbone interact. energy: 0.546 local terms energy: -126.101314 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -354.179011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.179011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.529702 (E_RNA) where: Base-Base interactions energy: -249.187 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.027 local terms energy: -105.315067 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -365.747429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.747429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.023017 (E_RNA) where: Base-Base interactions energy: -247.216 where: short stacking energy: -123.926 Base-Backbone interact. energy: -0.906 local terms energy: -118.901236 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -356.088294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.088294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973905 (E_RNA) where: Base-Base interactions energy: -238.598 where: short stacking energy: -120.740 Base-Backbone interact. energy: -0.087 local terms energy: -119.288806 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 1.886 (S_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: 37 Temperature: 1.250000 Total energy: -337.953506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.953506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.840427 (E_RNA) where: Base-Base interactions energy: -223.771 where: short stacking energy: -100.900 Base-Backbone interact. energy: 1.955 local terms energy: -117.023957 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -335.138882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.138882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.929079 (E_RNA) where: Base-Base interactions energy: -226.265 where: short stacking energy: -107.693 Base-Backbone interact. energy: -0.016 local terms energy: -109.648494 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -283.372083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.372083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.834772 (E_RNA) where: Base-Base interactions energy: -200.199 where: short stacking energy: -98.817 Base-Backbone interact. energy: -0.028 local terms energy: -87.607783 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -400.331289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.331289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.747304 (E_RNA) where: Base-Base interactions energy: -262.833 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.553 local terms energy: -138.360734 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -389.652074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.652074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.049869 (E_RNA) where: Base-Base interactions energy: -262.463 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.755 local terms energy: -126.831477 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -390.824642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.824642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.161290 (E_RNA) where: Base-Base interactions energy: -258.429 where: short stacking energy: -132.851 Base-Backbone interact. energy: -0.305 local terms energy: -133.427422 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 1.337 (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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -380.336710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.336710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.613380 (E_RNA) where: Base-Base interactions energy: -257.106 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.013 local terms energy: -123.493672 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -35.224 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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -367.312308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.312308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.374984 (E_RNA) where: Base-Base interactions energy: -256.238 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.672 local terms energy: -110.464221 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -365.722220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.722220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.449761 (E_RNA) where: Base-Base interactions energy: -240.060 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.317 local terms energy: -126.072523 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -353.856800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.856800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.309953 (E_RNA) where: Base-Base interactions energy: -236.878 where: short stacking energy: -113.053 Base-Backbone interact. energy: -0.285 local terms energy: -117.147079 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -340.578496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.578496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.670760 (E_RNA) where: Base-Base interactions energy: -230.140 where: short stacking energy: -114.332 Base-Backbone interact. energy: 0.782 local terms energy: -112.312683 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -316.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.025140 (E_RNA) where: Base-Base interactions energy: -207.370 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.025 local terms energy: -111.630675 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -325.329773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.329773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.030001 (E_RNA) where: Base-Base interactions energy: -224.804 where: short stacking energy: -94.824 Base-Backbone interact. energy: -1.224 local terms energy: -102.002672 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 2.700 (S_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: 39 Temperature: 0.900000 Total energy: -395.804452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.804452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520635 (E_RNA) where: Base-Base interactions energy: -268.744 where: short stacking energy: -130.275 Base-Backbone interact. energy: -0.009 local terms energy: -127.767666 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -389.987322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.987322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.841337 (E_RNA) where: Base-Base interactions energy: -267.709 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.022 local terms energy: -123.110906 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.854 (S_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: 39 Temperature: 1.000000 Total energy: -378.357128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.357128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.941926 (E_RNA) where: Base-Base interactions energy: -246.171 where: short stacking energy: -122.732 Base-Backbone interact. energy: -0.063 local terms energy: -132.707670 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -373.602157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.602157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.405763 (E_RNA) where: Base-Base interactions energy: -257.283 where: short stacking energy: -129.154 Base-Backbone interact. energy: -1.179 local terms energy: -116.943769 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 1.804 (S_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: 39 Temperature: 1.100000 Total energy: -360.395879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.395879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.877279 (E_RNA) where: Base-Base interactions energy: -247.345 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.023 local terms energy: -113.508644 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -358.032642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.032642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.784095 (E_RNA) where: Base-Base interactions energy: -239.928 where: short stacking energy: -116.468 Base-Backbone interact. energy: -0.697 local terms energy: -120.158752 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -354.647801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.647801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.763761 (E_RNA) where: Base-Base interactions energy: -231.432 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.001 local terms energy: -123.331102 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -34.831 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -339.089477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.089477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.580162 (E_RNA) where: Base-Base interactions energy: -223.503 where: short stacking energy: -104.390 Base-Backbone interact. energy: -0.394 local terms energy: -116.683341 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 1.491 (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: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -317.104062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.104062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.667381 (E_RNA) where: Base-Base interactions energy: -217.173 where: short stacking energy: -104.760 Base-Backbone interact. energy: -0.224 local terms energy: -101.270189 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -324.342780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.342780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.422748 (E_RNA) where: Base-Base interactions energy: -220.142 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.079 local terms energy: -105.201349 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 1.080 (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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -398.391011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.391011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.296271 (E_RNA) where: Base-Base interactions energy: -268.682 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.799 local terms energy: -130.815569 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 1.905 (S_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: 40 Temperature: 0.950000 Total energy: -393.461566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.461566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.876521 (E_RNA) where: Base-Base interactions energy: -263.114 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.413 local terms energy: -130.349382 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -40.199 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -380.164392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.164392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.579687 (E_RNA) where: Base-Base interactions energy: -251.027 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.003 local terms energy: -129.550088 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -37.918 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -366.345245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.345245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.941799 (E_RNA) where: Base-Base interactions energy: -238.347 where: short stacking energy: -113.408 Base-Backbone interact. energy: -1.052 local terms energy: -127.543415 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -364.333818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.333818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.126545 (E_RNA) where: Base-Base interactions energy: -245.574 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.372 local terms energy: -119.180440 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.793 (S_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: 40 Temperature: 1.150000 Total energy: -361.621142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.621142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.643916 (E_RNA) where: Base-Base interactions energy: -241.383 where: short stacking energy: -116.599 Base-Backbone interact. energy: -0.334 local terms energy: -120.926745 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -340.518101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.518101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.685141 (E_RNA) where: Base-Base interactions energy: -228.392 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.293 local terms energy: -113.000307 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 1.167 (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: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -337.726176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.726176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.063437 (E_RNA) where: Base-Base interactions energy: -229.161 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.831 local terms energy: -108.071796 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -324.606862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.606862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.174282 (E_RNA) where: Base-Base interactions energy: -227.606 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.301 local terms energy: -101.267535 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -317.744133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.744133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.755048 (E_RNA) where: Base-Base interactions energy: -216.916 where: short stacking energy: -103.528 Base-Backbone interact. energy: -1.660 local terms energy: -101.179397 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 2.011 (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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -399.489266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.489266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.396254 (E_RNA) where: Base-Base interactions energy: -264.346 where: short stacking energy: -129.938 Base-Backbone interact. energy: -1.059 local terms energy: -134.990974 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -389.086639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.086639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.684469 (E_RNA) where: Base-Base interactions energy: -254.987 where: short stacking energy: -126.268 Base-Backbone interact. energy: -0.006 local terms energy: -134.691157 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -40.877 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: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -384.333402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.333402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.742226 (E_RNA) where: Base-Base interactions energy: -257.280 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.068 local terms energy: -127.394993 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -385.895865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.895865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.225199 (E_RNA) where: Base-Base interactions energy: -255.121 where: short stacking energy: -134.291 Base-Backbone interact. energy: 0.309 local terms energy: -131.412529 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.122 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: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -358.092000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.092000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.612020 (E_RNA) where: Base-Base interactions energy: -246.693 where: short stacking energy: -120.731 Base-Backbone interact. energy: -0.124 local terms energy: -113.795695 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -366.027726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.027726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.284332 (E_RNA) where: Base-Base interactions energy: -249.163 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.005 local terms energy: -117.116158 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -351.870152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.870152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.569245 (E_RNA) where: Base-Base interactions energy: -245.762 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.695 local terms energy: -106.112513 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -350.592896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.592896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.171493 (E_RNA) where: Base-Base interactions energy: -237.261 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.440 local terms energy: -113.470964 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -327.542397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.915401 (E_RNA) where: Base-Base interactions energy: -214.370 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.110 local terms energy: -113.435609 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -29.577 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: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -327.371919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.371919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.289092 (E_RNA) where: Base-Base interactions energy: -223.635 where: short stacking energy: -99.132 Base-Backbone interact. energy: -0.303 local terms energy: -104.350396 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -392.916769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.916769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.022881 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.391 local terms energy: -130.693837 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -387.557065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.557065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.611580 (E_RNA) where: Base-Base interactions energy: -261.815 where: short stacking energy: -128.246 Base-Backbone interact. energy: -1.174 local terms energy: -125.622977 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 1.055 (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: 42 Temperature: 1.000000 Total energy: -386.831944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.831944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.982433 (E_RNA) where: Base-Base interactions energy: -257.556 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.003 local terms energy: -131.423791 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 2.150 (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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -389.024541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.024541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.914640 (E_RNA) where: Base-Base interactions energy: -260.410 where: short stacking energy: -126.600 Base-Backbone interact. energy: -0.002 local terms energy: -129.502543 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -365.443224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.443224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.036300 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -119.777 Base-Backbone interact. energy: -0.068 local terms energy: -118.923317 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -354.571985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.571985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.800640 (E_RNA) where: Base-Base interactions energy: -239.347 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.008 local terms energy: -115.446063 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -356.220549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.220549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.383401 (E_RNA) where: Base-Base interactions energy: -235.516 where: short stacking energy: -117.398 Base-Backbone interact. energy: -0.004 local terms energy: -120.863684 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -37.389 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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -330.542925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.542925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.063975 (E_RNA) where: Base-Base interactions energy: -227.050 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.227 local terms energy: -105.787365 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -337.484648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.484648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.981313 (E_RNA) where: Base-Base interactions energy: -227.352 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.075 local terms energy: -110.554521 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -328.091530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.091530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.874172 (E_RNA) where: Base-Base interactions energy: -214.640 where: short stacking energy: -96.940 Base-Backbone interact. energy: -0.016 local terms energy: -114.217456 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -402.383230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.383230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.583856 (E_RNA) where: Base-Base interactions energy: -266.044 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.001 local terms energy: -136.538513 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -385.872216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.872216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.666391 (E_RNA) where: Base-Base interactions energy: -252.825 where: short stacking energy: -126.043 Base-Backbone interact. energy: -1.288 local terms energy: -132.553775 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -390.235022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.235022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.008977 (E_RNA) where: Base-Base interactions energy: -260.966 where: short stacking energy: -130.443 Base-Backbone interact. energy: 0.125 local terms energy: -130.168088 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -375.751870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.905385 (E_RNA) where: Base-Base interactions energy: -260.260 where: short stacking energy: -126.495 Base-Backbone interact. energy: -0.547 local terms energy: -117.098975 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -363.814352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.814352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.977283 (E_RNA) where: Base-Base interactions energy: -241.404 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.426 local terms energy: -125.147574 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -361.104846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.104846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.017654 (E_RNA) where: Base-Base interactions energy: -237.882 where: short stacking energy: -119.630 Base-Backbone interact. energy: -1.143 local terms energy: -122.992613 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -345.066632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.066632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.497401 (E_RNA) where: Base-Base interactions energy: -233.474 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.001 local terms energy: -112.022357 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -30.565 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -341.652259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.652259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.384676 (E_RNA) where: Base-Base interactions energy: -225.077 where: short stacking energy: -104.039 Base-Backbone interact. energy: -1.703 local terms energy: -116.604537 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -350.987207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.987207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.780253 (E_RNA) where: Base-Base interactions energy: -244.321 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.358 local terms energy: -107.101224 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.793 (S_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: 43 Temperature: 1.350000 Total energy: -324.162993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.162993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.092146 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -108.967 Base-Backbone interact. energy: 1.267 local terms energy: -91.555621 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -8.803 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 1.929 (S_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: 44 Temperature: 0.900000 Total energy: -395.058439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.058439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.574207 (E_RNA) where: Base-Base interactions energy: -251.925 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.160 local terms energy: -143.489401 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -390.702634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.702634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.520815 (E_RNA) where: Base-Base interactions energy: -253.576 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.208 local terms energy: -137.737179 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -381.362132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.362132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.582788 (E_RNA) where: Base-Base interactions energy: -259.518 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.581 local terms energy: -121.484704 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -386.340449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.340449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.716719 (E_RNA) where: Base-Base interactions energy: -258.708 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.106 local terms energy: -127.902806 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -362.846952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.846952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.735808 (E_RNA) where: Base-Base interactions energy: -244.296 where: short stacking energy: -121.659 Base-Backbone interact. energy: -0.020 local terms energy: -119.419381 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -359.560974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.560974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.157432 (E_RNA) where: Base-Base interactions energy: -246.957 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.309 local terms energy: -113.891322 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -339.638072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.638072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.218839 (E_RNA) where: Base-Base interactions energy: -224.179 where: short stacking energy: -107.726 Base-Backbone interact. energy: -0.462 local terms energy: -115.577591 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -30.411 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: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -334.503893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.092826 (E_RNA) where: Base-Base interactions energy: -214.812 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.060 local terms energy: -121.220610 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -330.930710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.930710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.963407 (E_RNA) where: Base-Base interactions energy: -227.855 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.023 local terms energy: -104.085169 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -334.102903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.102903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.566949 (E_RNA) where: Base-Base interactions energy: -219.358 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.048 local terms energy: -115.160910 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -386.919256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.919256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.003443 (E_RNA) where: Base-Base interactions energy: -264.001 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.738 local terms energy: -122.264299 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -39.145 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: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -380.850127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.850127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.218376 (E_RNA) where: Base-Base interactions energy: -253.708 where: short stacking energy: -122.684 Base-Backbone interact. energy: -0.110 local terms energy: -128.400596 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -379.961466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.961466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.235463 (E_RNA) where: Base-Base interactions energy: -266.882 where: short stacking energy: -127.326 Base-Backbone interact. energy: -0.006 local terms energy: -113.346752 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -349.539956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.539956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.950728 (E_RNA) where: Base-Base interactions energy: -241.979 where: short stacking energy: -116.674 Base-Backbone interact. energy: 0.017 local terms energy: -107.988585 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -375.924528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.924528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.498597 (E_RNA) where: Base-Base interactions energy: -245.643 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.009 local terms energy: -130.846173 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -359.885775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.885775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.825779 (E_RNA) where: Base-Base interactions energy: -240.569 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.203 local terms energy: -120.053922 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.940 (S_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: 45 Temperature: 1.200000 Total energy: -342.774106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.774106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.769117 (E_RNA) where: Base-Base interactions energy: -232.138 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.335 local terms energy: -111.296647 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.995 (S_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: 45 Temperature: 1.250000 Total energy: -332.998165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.998165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.096704 (E_RNA) where: Base-Base interactions energy: -220.544 where: short stacking energy: -102.061 Base-Backbone interact. energy: -1.061 local terms energy: -113.491072 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 2.099 (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: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -340.194997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.194997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.627034 (E_RNA) where: Base-Base interactions energy: -219.920 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.289 local terms energy: -121.418422 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -331.305347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.305347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.036688 (E_RNA) where: Base-Base interactions energy: -224.345 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.204 local terms energy: -107.487728 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -33.517 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: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -391.059650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.059650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.290908 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.341 local terms energy: -130.367405 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -379.385402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.385402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.918183 (E_RNA) where: Base-Base interactions energy: -252.268 where: short stacking energy: -129.648 Base-Backbone interact. energy: -0.650 local terms energy: -127.000536 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -385.235226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.235226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.779230 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.889 local terms energy: -125.676188 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -375.075024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.075024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.547568 (E_RNA) where: Base-Base interactions energy: -254.822 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.005 local terms energy: -120.720682 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -39.111 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -359.572831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.572831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.021741 (E_RNA) where: Base-Base interactions energy: -237.897 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.010 local terms energy: -122.114103 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -352.567555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.567555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.648119 (E_RNA) where: Base-Base interactions energy: -236.255 where: short stacking energy: -122.355 Base-Backbone interact. energy: -0.978 local terms energy: -116.415809 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -350.923576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.923576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.511486 (E_RNA) where: Base-Base interactions energy: -234.237 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.073 local terms energy: -119.201898 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -306.438903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.438903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.780773 (E_RNA) where: Base-Base interactions energy: -206.815 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.039 local terms energy: -102.927039 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -333.543999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.543999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.255365 (E_RNA) where: Base-Base interactions energy: -230.636 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.465 local terms energy: -103.154383 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -328.058829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.058829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.989551 (E_RNA) where: Base-Base interactions energy: -217.874 where: short stacking energy: -100.391 Base-Backbone interact. energy: -0.317 local terms energy: -111.798956 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -389.007270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.007270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.442359 (E_RNA) where: Base-Base interactions energy: -259.553 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.691 local terms energy: -129.198860 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -391.992607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.992607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.946059 (E_RNA) where: Base-Base interactions energy: -259.101 where: short stacking energy: -126.753 Base-Backbone interact. energy: -0.603 local terms energy: -133.242406 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -41.090 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -380.751859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.751859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.178143 (E_RNA) where: Base-Base interactions energy: -253.864 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.340 local terms energy: -126.974134 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -36.890 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -369.817387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.817387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.502537 (E_RNA) where: Base-Base interactions energy: -245.213 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.168 local terms energy: -125.121058 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -361.762992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.762992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.062362 (E_RNA) where: Base-Base interactions energy: -239.554 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.186 local terms energy: -122.322626 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -34.771 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -355.570928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.570928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.622938 (E_RNA) where: Base-Base interactions energy: -232.597 where: short stacking energy: -115.742 Base-Backbone interact. energy: -2.257 local terms energy: -122.768680 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 2.052 (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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -345.881874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.881874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.686845 (E_RNA) where: Base-Base interactions energy: -241.485 where: short stacking energy: -114.724 Base-Backbone interact. energy: -0.178 local terms energy: -108.024115 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -346.612400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.612400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.402770 (E_RNA) where: Base-Base interactions energy: -222.765 where: short stacking energy: -114.012 Base-Backbone interact. energy: -0.160 local terms energy: -124.477676 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -323.127308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.127308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.088940 (E_RNA) where: Base-Base interactions energy: -215.654 where: short stacking energy: -104.476 Base-Backbone interact. energy: -0.087 local terms energy: -111.348664 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -333.984384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.984384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.446590 (E_RNA) where: Base-Base interactions energy: -232.561 where: short stacking energy: -106.543 Base-Backbone interact. energy: 0.020 local terms energy: -101.906116 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -30.034 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: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -396.259152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.259152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.484249 (E_RNA) where: Base-Base interactions energy: -265.933 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.003 local terms energy: -130.547837 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -383.488658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.488658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800023 (E_RNA) where: Base-Base interactions energy: -257.391 where: short stacking energy: -125.959 Base-Backbone interact. energy: -0.092 local terms energy: -126.317059 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -36.503 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -390.246032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.246032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.339427 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.018 local terms energy: -135.271533 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -367.110717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.110717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.654574 (E_RNA) where: Base-Base interactions energy: -248.011 where: short stacking energy: -122.899 Base-Backbone interact. energy: 0.037 local terms energy: -119.679816 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -364.635203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.635203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.450428 (E_RNA) where: Base-Base interactions energy: -250.335 where: short stacking energy: -129.735 Base-Backbone interact. energy: 0.739 local terms energy: -115.855097 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -35.727 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -337.485517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.485517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.374325 (E_RNA) where: Base-Base interactions energy: -228.731 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.152 local terms energy: -109.491628 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -342.624635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.624635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.801649 (E_RNA) where: Base-Base interactions energy: -226.110 where: short stacking energy: -108.474 Base-Backbone interact. energy: -0.025 local terms energy: -118.666143 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 2.177 (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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -334.134145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.134145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.431345 (E_RNA) where: Base-Base interactions energy: -229.420 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.548 local terms energy: -104.463299 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -32.532 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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -336.944230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.944230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.597549 (E_RNA) where: Base-Base interactions energy: -230.914 where: short stacking energy: -95.739 Base-Backbone interact. energy: 0.956 local terms energy: -107.639622 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -298.219248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.219248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.382693 (E_RNA) where: Base-Base interactions energy: -200.163 where: short stacking energy: -102.344 Base-Backbone interact. energy: -0.405 local terms energy: -100.814946 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 3.163 (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: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -392.424161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.424161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.931419 (E_RNA) where: Base-Base interactions energy: -262.080 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.238 local terms energy: -130.613709 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -388.512625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.512625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.748500 (E_RNA) where: Base-Base interactions energy: -264.124 where: short stacking energy: -127.692 Base-Backbone interact. energy: -0.020 local terms energy: -124.603833 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -34.023 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: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -373.915419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.915419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.430117 (E_RNA) where: Base-Base interactions energy: -252.706 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.124 local terms energy: -121.599464 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -374.029863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.029863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.813555 (E_RNA) where: Base-Base interactions energy: -242.684 where: short stacking energy: -119.056 Base-Backbone interact. energy: -1.500 local terms energy: -130.629065 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -374.514983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.514983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.745669 (E_RNA) where: Base-Base interactions energy: -249.547 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.014 local terms energy: -125.184795 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -356.189521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.189521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.139309 (E_RNA) where: Base-Base interactions energy: -231.691 where: short stacking energy: -109.329 Base-Backbone interact. energy: -1.099 local terms energy: -124.349377 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -341.696906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.696906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.210871 (E_RNA) where: Base-Base interactions energy: -225.162 where: short stacking energy: -106.040 Base-Backbone interact. energy: -0.662 local terms energy: -116.386764 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -341.463650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.463650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.308323 (E_RNA) where: Base-Base interactions energy: -239.153 where: short stacking energy: -117.720 Base-Backbone interact. energy: -0.098 local terms energy: -103.056910 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -336.346802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.346802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.258759 (E_RNA) where: Base-Base interactions energy: -231.860 where: short stacking energy: -122.814 Base-Backbone interact. energy: 0.025 local terms energy: -109.423429 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -316.447647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.447647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.567260 (E_RNA) where: Base-Base interactions energy: -212.581 where: short stacking energy: -99.318 Base-Backbone interact. energy: -0.020 local terms energy: -106.966101 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -398.726315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.726315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.255251 (E_RNA) where: Base-Base interactions energy: -263.968 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.002 local terms energy: -135.284495 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -385.138232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.138232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.257994 (E_RNA) where: Base-Base interactions energy: -256.075 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.002 local terms energy: -129.180087 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -38.714 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -374.259118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.259118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.637414 (E_RNA) where: Base-Base interactions energy: -259.384 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.048 local terms energy: -115.205978 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -368.403672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.403672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.944453 (E_RNA) where: Base-Base interactions energy: -247.861 where: short stacking energy: -125.083 Base-Backbone interact. energy: -0.331 local terms energy: -121.752478 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -359.186970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.186970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.897680 (E_RNA) where: Base-Base interactions energy: -241.136 where: short stacking energy: -118.653 Base-Backbone interact. energy: -1.110 local terms energy: -117.651833 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -357.671811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.671811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.599147 (E_RNA) where: Base-Base interactions energy: -245.691 where: short stacking energy: -125.489 Base-Backbone interact. energy: 6.116 local terms energy: -120.023633 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 1.927 (S_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: 50 Temperature: 1.200000 Total energy: -338.228790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.307255 (E_RNA) where: Base-Base interactions energy: -229.418 where: short stacking energy: -109.379 Base-Backbone interact. energy: -0.262 local terms energy: -109.627447 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 1.078 (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: 50 Temperature: 1.250000 Total energy: -341.330664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.330664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.501743 (E_RNA) where: Base-Base interactions energy: -232.863 where: short stacking energy: -108.096 Base-Backbone interact. energy: -0.216 local terms energy: -108.422434 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -327.623228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.623228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.053621 (E_RNA) where: Base-Base interactions energy: -219.588 where: short stacking energy: -107.875 Base-Backbone interact. energy: -0.035 local terms energy: -111.431073 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -297.995579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.995579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380763 (E_RNA) where: Base-Base interactions energy: -189.172 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.155 local terms energy: -111.054042 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -385.036068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.036068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.655910 (E_RNA) where: Base-Base interactions energy: -261.627 where: short stacking energy: -129.947 Base-Backbone interact. energy: -0.035 local terms energy: -124.993569 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -389.230798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.230798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.042322 (E_RNA) where: Base-Base interactions energy: -259.712 where: short stacking energy: -130.537 Base-Backbone interact. energy: -0.018 local terms energy: -130.311637 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -377.803222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.803222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.158051 (E_RNA) where: Base-Base interactions energy: -253.260 where: short stacking energy: -125.303 Base-Backbone interact. energy: -0.314 local terms energy: -124.583987 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -378.367493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.367493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.568778 (E_RNA) where: Base-Base interactions energy: -247.200 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.003 local terms energy: -131.366377 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -354.069312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.069312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.484657 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -107.877 Base-Backbone interact. energy: -0.082 local terms energy: -121.723457 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -32.084 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -340.933793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.933793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.042394 (E_RNA) where: Base-Base interactions energy: -228.369 where: short stacking energy: -114.557 Base-Backbone interact. energy: 0.389 local terms energy: -115.062754 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 2.109 (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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -353.498002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.498002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.877171 (E_RNA) where: Base-Base interactions energy: -234.645 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.003 local terms energy: -119.229460 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -330.021635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.021635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.617130 (E_RNA) where: Base-Base interactions energy: -226.698 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.562 local terms energy: -103.356944 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -316.900445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.900445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.010335 (E_RNA) where: Base-Base interactions energy: -211.411 where: short stacking energy: -97.739 Base-Backbone interact. energy: 1.056 local terms energy: -107.655761 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -297.846610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.846610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.399913 (E_RNA) where: Base-Base interactions energy: -211.083 where: short stacking energy: -101.222 Base-Backbone interact. energy: -0.698 local terms energy: -88.619111 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -389.033933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.033933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.521912 (E_RNA) where: Base-Base interactions energy: -263.382 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.341 local terms energy: -125.799161 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -36.377 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: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -396.734237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.734237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.030871 (E_RNA) where: Base-Base interactions energy: -260.070 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.029 local terms energy: -136.931410 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -39.226 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: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -377.029260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.029260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.367445 (E_RNA) where: Base-Base interactions energy: -252.392 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.274 local terms energy: -125.701009 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -367.393754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.393754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.063291 (E_RNA) where: Base-Base interactions energy: -241.995 where: short stacking energy: -121.870 Base-Backbone interact. energy: -0.372 local terms energy: -125.696691 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -351.049462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.049462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.301680 (E_RNA) where: Base-Base interactions energy: -231.836 where: short stacking energy: -107.378 Base-Backbone interact. energy: -0.043 local terms energy: -119.423018 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -349.810583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.810583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.086264 (E_RNA) where: Base-Base interactions energy: -224.651 where: short stacking energy: -118.883 Base-Backbone interact. energy: -0.624 local terms energy: -125.811637 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -354.411049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.411049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.543991 (E_RNA) where: Base-Base interactions energy: -240.899 where: short stacking energy: -112.509 Base-Backbone interact. energy: -1.011 local terms energy: -112.634399 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -341.094905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.094905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.452571 (E_RNA) where: Base-Base interactions energy: -231.456 where: short stacking energy: -105.374 Base-Backbone interact. energy: 3.084 local terms energy: -113.081162 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -321.640572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.640572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.993249 (E_RNA) where: Base-Base interactions energy: -217.084 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.012 local terms energy: -110.897183 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -330.739188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.739188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.830622 (E_RNA) where: Base-Base interactions energy: -214.627 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.229 local terms energy: -116.974590 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 1.091 (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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -397.600539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.600539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.957331 (E_RNA) where: Base-Base interactions energy: -269.392 where: short stacking energy: -132.205 Base-Backbone interact. energy: -0.603 local terms energy: -127.962173 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -395.724626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.724626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.781265 (E_RNA) where: Base-Base interactions energy: -268.603 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.138 local terms energy: -128.039825 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -378.172044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.172044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.766770 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -117.464 Base-Backbone interact. energy: -1.866 local terms energy: -136.488182 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.451 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -383.185671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.185671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.448339 (E_RNA) where: Base-Base interactions energy: -258.070 where: short stacking energy: -134.359 Base-Backbone interact. energy: -0.019 local terms energy: -125.360129 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -365.566964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.566964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.472006 (E_RNA) where: Base-Base interactions energy: -242.975 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.012 local terms energy: -123.485000 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.905 (S_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: 53 Temperature: 1.150000 Total energy: -371.235851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.235851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.452637 (E_RNA) where: Base-Base interactions energy: -247.512 where: short stacking energy: -118.760 Base-Backbone interact. energy: 0.220 local terms energy: -124.160382 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -330.208338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.208338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.650415 (E_RNA) where: Base-Base interactions energy: -214.948 where: short stacking energy: -103.322 Base-Backbone interact. energy: -0.012 local terms energy: -117.690292 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -326.342144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.342144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.319423 (E_RNA) where: Base-Base interactions energy: -223.314 where: short stacking energy: -107.737 Base-Backbone interact. energy: -0.231 local terms energy: -104.773637 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. 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: -341.426113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.426113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.850100 (E_RNA) where: Base-Base interactions energy: -245.022 where: short stacking energy: -114.871 Base-Backbone interact. energy: -0.138 local terms energy: -96.689796 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -313.113488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.113488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.048130 (E_RNA) where: Base-Base interactions energy: -210.709 where: short stacking energy: -100.649 Base-Backbone interact. energy: 0.523 local terms energy: -104.862085 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -396.258726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.258726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.491916 (E_RNA) where: Base-Base interactions energy: -258.822 where: short stacking energy: -125.068 Base-Backbone interact. energy: -2.493 local terms energy: -136.177149 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -390.330868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.330868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.896001 (E_RNA) where: Base-Base interactions energy: -259.810 where: short stacking energy: -130.033 Base-Backbone interact. energy: -1.198 local terms energy: -129.888346 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -381.360668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.360668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.983151 (E_RNA) where: Base-Base interactions energy: -252.191 where: short stacking energy: -125.460 Base-Backbone interact. energy: -1.322 local terms energy: -128.470487 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -362.778678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.778678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.810776 (E_RNA) where: Base-Base interactions energy: -244.062 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.106 local terms energy: -118.642435 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -35.234 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: 54 Temperature: 1.100000 Total energy: -370.071432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.071432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.254854 (E_RNA) where: Base-Base interactions energy: -244.392 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.010 local terms energy: -126.852620 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 1.183 (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: 54 Temperature: 1.150000 Total energy: -355.421693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.421693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.831608 (E_RNA) where: Base-Base interactions energy: -236.665 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.170 local terms energy: -118.996749 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -348.598166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.598166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.080866 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -108.466 Base-Backbone interact. energy: -1.339 local terms energy: -123.190508 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -339.895033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.895033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.205728 (E_RNA) where: Base-Base interactions energy: -230.334 where: short stacking energy: -106.074 Base-Backbone interact. energy: -1.154 local terms energy: -108.718139 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -30.305 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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -344.011611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.011611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.778551 (E_RNA) where: Base-Base interactions energy: -238.634 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.615 local terms energy: -106.528767 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -290.538216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.538216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.748635 (E_RNA) where: Base-Base interactions energy: -201.267 where: short stacking energy: -92.181 Base-Backbone interact. energy: -0.208 local terms energy: -93.273593 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 4.210 (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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -394.817315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.817315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.743165 (E_RNA) where: Base-Base interactions energy: -261.521 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.306 local terms energy: -133.916244 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -390.686645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.686645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.691734 (E_RNA) where: Base-Base interactions energy: -257.312 where: short stacking energy: -121.909 Base-Backbone interact. energy: -1.433 local terms energy: -132.946323 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 1.005 (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: 55 Temperature: 1.000000 Total energy: -388.099860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.099860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.345422 (E_RNA) where: Base-Base interactions energy: -257.542 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.133 local terms energy: -131.670808 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -382.362341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.362341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.496797 (E_RNA) where: Base-Base interactions energy: -262.697 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.002 local terms energy: -119.798455 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -34.789 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -371.512824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.594274 (E_RNA) where: Base-Base interactions energy: -249.121 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.524 local terms energy: -121.948844 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -364.694982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.694982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.000127 (E_RNA) where: Base-Base interactions energy: -247.156 where: short stacking energy: -127.511 Base-Backbone interact. energy: -0.075 local terms energy: -120.769527 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 3.305 (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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -351.009421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.009421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.661927 (E_RNA) where: Base-Base interactions energy: -229.545 where: short stacking energy: -117.774 Base-Backbone interact. energy: -0.186 local terms energy: -122.931389 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 1.653 (S_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: -322.098400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.098400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.148815 (E_RNA) where: Base-Base interactions energy: -207.323 where: short stacking energy: -93.761 Base-Backbone interact. energy: -0.075 local terms energy: -118.751140 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -338.507411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.507411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.738219 (E_RNA) where: Base-Base interactions energy: -219.531 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.219 local terms energy: -119.989148 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 1.231 (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: 55 Temperature: 1.350000 Total energy: -312.985899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.985899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.373891 (E_RNA) where: Base-Base interactions energy: -211.238 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.123 local terms energy: -107.012416 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -399.053311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.053311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.638829 (E_RNA) where: Base-Base interactions energy: -265.537 where: short stacking energy: -133.430 Base-Backbone interact. energy: -1.221 local terms energy: -132.880657 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -384.691869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.691869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.642709 (E_RNA) where: Base-Base interactions energy: -267.589 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.014 local terms energy: -119.039591 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 1.951 (S_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: 56 Temperature: 1.000000 Total energy: -383.217874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.217874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.553407 (E_RNA) where: Base-Base interactions energy: -256.547 where: short stacking energy: -130.030 Base-Backbone interact. energy: -0.728 local terms energy: -127.278385 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -377.961448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.961448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.584654 (E_RNA) where: Base-Base interactions energy: -253.307 where: short stacking energy: -133.457 Base-Backbone interact. energy: -0.652 local terms energy: -124.626193 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -39.518 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -378.206896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.206896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.003426 (E_RNA) where: Base-Base interactions energy: -257.748 where: short stacking energy: -123.046 Base-Backbone interact. energy: -0.069 local terms energy: -122.186255 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -354.428383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.428383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.995342 (E_RNA) where: Base-Base interactions energy: -238.076 where: short stacking energy: -108.586 Base-Backbone interact. energy: -0.079 local terms energy: -116.839420 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -346.142187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.142187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.587306 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -110.554 Base-Backbone interact. energy: -0.443 local terms energy: -107.934976 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -334.807757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.807757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.413284 (E_RNA) where: Base-Base interactions energy: -220.174 where: short stacking energy: -105.141 Base-Backbone interact. energy: -1.268 local terms energy: -113.971113 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -336.414763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.414763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.037568 (E_RNA) where: Base-Base interactions energy: -236.892 where: short stacking energy: -108.750 Base-Backbone interact. energy: -0.011 local terms energy: -100.134790 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -30.185 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -295.643542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.643542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.286411 (E_RNA) where: Base-Base interactions energy: -196.745 where: short stacking energy: -94.813 Base-Backbone interact. energy: -0.471 local terms energy: -99.069778 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -399.802226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.802226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.957360 (E_RNA) where: Base-Base interactions energy: -265.900 where: short stacking energy: -128.714 Base-Backbone interact. energy: -0.035 local terms energy: -134.023108 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -387.985805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.985805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.108592 (E_RNA) where: Base-Base interactions energy: -260.418 where: short stacking energy: -128.953 Base-Backbone interact. energy: 0.527 local terms energy: -128.218178 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -37.723 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -374.907117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.907117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.016341 (E_RNA) where: Base-Base interactions energy: -257.379 where: short stacking energy: -115.136 Base-Backbone interact. energy: -0.119 local terms energy: -117.518360 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -35.122 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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -377.563724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.563724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.528549 (E_RNA) where: Base-Base interactions energy: -250.476 where: short stacking energy: -131.116 Base-Backbone interact. energy: -0.049 local terms energy: -128.003723 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.965 (S_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: 57 Temperature: 1.100000 Total energy: -358.412756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.412756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.771051 (E_RNA) where: Base-Base interactions energy: -236.849 where: short stacking energy: -112.893 Base-Backbone interact. energy: -0.013 local terms energy: -121.909346 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -346.086360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.086360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.198863 (E_RNA) where: Base-Base interactions energy: -237.481 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.460 local terms energy: -109.258536 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -349.620796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.636858 (E_RNA) where: Base-Base interactions energy: -240.501 where: short stacking energy: -117.298 Base-Backbone interact. energy: -1.842 local terms energy: -108.293849 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 1.016 (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: 57 Temperature: 1.250000 Total energy: -331.477959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.477959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.908093 (E_RNA) where: Base-Base interactions energy: -226.069 where: short stacking energy: -108.755 Base-Backbone interact. energy: -0.073 local terms energy: -107.766046 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 2.430 (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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -330.329319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.329319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.877589 (E_RNA) where: Base-Base interactions energy: -229.451 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.306 local terms energy: -101.120635 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -10.709 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -323.674572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.674572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.935722 (E_RNA) where: Base-Base interactions energy: -220.568 where: short stacking energy: -109.863 Base-Backbone interact. energy: -0.003 local terms energy: -103.364559 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -34.427 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: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -401.902094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.902094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.123893 (E_RNA) where: Base-Base interactions energy: -272.040 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.026 local terms energy: -130.058423 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -398.634723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.634723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.906573 (E_RNA) where: Base-Base interactions energy: -265.505 where: short stacking energy: -139.488 Base-Backbone interact. energy: -0.345 local terms energy: -133.056425 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -37.465 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: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -382.999485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.999485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.129299 (E_RNA) where: Base-Base interactions energy: -256.468 where: short stacking energy: -129.940 Base-Backbone interact. energy: -0.620 local terms energy: -126.041160 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -39.233 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -365.654404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.263031 (E_RNA) where: Base-Base interactions energy: -242.365 where: short stacking energy: -114.724 Base-Backbone interact. energy: -0.663 local terms energy: -123.234601 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -364.299271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.299271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.250293 (E_RNA) where: Base-Base interactions energy: -243.558 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.080 local terms energy: -121.612007 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -363.568417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.568417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.356461 (E_RNA) where: Base-Base interactions energy: -248.089 where: short stacking energy: -115.238 Base-Backbone interact. energy: -1.727 local terms energy: -114.540306 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -337.517963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.517963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.862236 (E_RNA) where: Base-Base interactions energy: -231.166 where: short stacking energy: -110.286 Base-Backbone interact. energy: 0.219 local terms energy: -109.915094 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -351.393196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.393196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.942480 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.015 local terms energy: -115.916074 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -352.290234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.290234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.861366 (E_RNA) where: Base-Base interactions energy: -237.237 where: short stacking energy: -111.416 Base-Backbone interact. energy: 0.131 local terms energy: -115.755242 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -35.311 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -317.764266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.764266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.813521 (E_RNA) where: Base-Base interactions energy: -217.989 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.347 local terms energy: -102.478093 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 3.049 (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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -393.104395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.104395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.163440 (E_RNA) where: Base-Base interactions energy: -259.436 where: short stacking energy: -122.770 Base-Backbone interact. energy: -0.587 local terms energy: -133.140203 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -36.360 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -393.699538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.699538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.821408 (E_RNA) where: Base-Base interactions energy: -254.752 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.394 local terms energy: -138.674964 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -40.512 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -381.254906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.254906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.561873 (E_RNA) where: Base-Base interactions energy: -254.120 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.026 local terms energy: -127.416437 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -370.401355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.401355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.635349 (E_RNA) where: Base-Base interactions energy: -257.856 where: short stacking energy: -116.582 Base-Backbone interact. energy: -0.004 local terms energy: -112.775424 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -360.947741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.947741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.204073 (E_RNA) where: Base-Base interactions energy: -239.257 where: short stacking energy: -113.449 Base-Backbone interact. energy: -0.113 local terms energy: -122.834449 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -369.425129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.425129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.243359 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -116.601 Base-Backbone interact. energy: -0.047 local terms energy: -126.005375 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -348.182504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.182504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.246263 (E_RNA) where: Base-Base interactions energy: -228.689 where: short stacking energy: -108.331 Base-Backbone interact. energy: -0.418 local terms energy: -120.140171 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 1.064 (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: 59 Temperature: 1.250000 Total energy: -332.947655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.947655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.735782 (E_RNA) where: Base-Base interactions energy: -216.759 where: short stacking energy: -103.279 Base-Backbone interact. energy: -0.212 local terms energy: -116.764102 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -330.913241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.913241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.029430 (E_RNA) where: Base-Base interactions energy: -218.331 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.710 local terms energy: -112.988254 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 1.116 (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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -326.021032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.021032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.672132 (E_RNA) where: Base-Base interactions energy: -226.658 where: short stacking energy: -109.161 Base-Backbone interact. energy: 1.815 local terms energy: -102.828400 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 1.651 (S_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: 60 Temperature: 0.900000 Total energy: -404.338558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.338558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.228206 (E_RNA) where: Base-Base interactions energy: -270.971 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.663 local terms energy: -133.594511 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -377.724703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.724703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.415841 (E_RNA) where: Base-Base interactions energy: -249.553 where: short stacking energy: -121.650 Base-Backbone interact. energy: -0.280 local terms energy: -128.582735 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -375.389251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.389251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.992903 (E_RNA) where: Base-Base interactions energy: -248.202 where: short stacking energy: -119.494 Base-Backbone interact. energy: -1.289 local terms energy: -126.501501 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -373.297368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.297368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.533198 (E_RNA) where: Base-Base interactions energy: -251.528 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.029 local terms energy: -122.975735 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 1.236 (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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -364.918769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.918769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.117030 (E_RNA) where: Base-Base interactions energy: -243.421 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.211 local terms energy: -121.485720 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -348.302480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.302480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.833442 (E_RNA) where: Base-Base interactions energy: -233.749 where: short stacking energy: -120.489 Base-Backbone interact. energy: 1.203 local terms energy: -118.287326 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -354.669749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.669749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.742899 (E_RNA) where: Base-Base interactions energy: -237.687 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.405 local terms energy: -117.650629 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -331.427867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.427867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.188088 (E_RNA) where: Base-Base interactions energy: -228.221 where: short stacking energy: -100.954 Base-Backbone interact. energy: -0.665 local terms energy: -103.302222 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -29.581 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -331.345852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.345852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.274733 (E_RNA) where: Base-Base interactions energy: -221.867 where: short stacking energy: -102.916 Base-Backbone interact. energy: -0.062 local terms energy: -113.345695 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -316.796274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.796274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.882940 (E_RNA) where: Base-Base interactions energy: -222.041 where: short stacking energy: -104.628 Base-Backbone interact. energy: -0.223 local terms energy: -95.618783 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -389.263293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.263293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.274415 (E_RNA) where: Base-Base interactions energy: -260.154 where: short stacking energy: -134.866 Base-Backbone interact. energy: -0.224 local terms energy: -129.896371 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -386.418662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.418662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.658002 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.108 local terms energy: -124.535995 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -382.444975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.444975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.487779 (E_RNA) where: Base-Base interactions energy: -256.469 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.230 local terms energy: -125.789357 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -368.420294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.420294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.156624 (E_RNA) where: Base-Base interactions energy: -229.250 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.427 local terms energy: -139.479704 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -368.626883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.626883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.116638 (E_RNA) where: Base-Base interactions energy: -238.094 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.310 local terms energy: -130.711862 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -358.785142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.785142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.248854 (E_RNA) where: Base-Base interactions energy: -242.884 where: short stacking energy: -115.838 Base-Backbone interact. energy: -0.199 local terms energy: -116.165862 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -342.332334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.332334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.331225 (E_RNA) where: Base-Base interactions energy: -226.517 where: short stacking energy: -110.765 Base-Backbone interact. energy: -0.102 local terms energy: -118.711924 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 2.999 (S_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: -336.513871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.513871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.138128 (E_RNA) where: Base-Base interactions energy: -223.977 where: short stacking energy: -101.239 Base-Backbone interact. energy: -0.177 local terms energy: -112.983602 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -35.108 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: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -334.104164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.104164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.346511 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.122 local terms energy: -104.524310 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -331.444992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.444992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.826693 (E_RNA) where: Base-Base interactions energy: -222.068 where: short stacking energy: -108.516 Base-Backbone interact. energy: -1.120 local terms energy: -108.638962 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -387.583492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.583492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.846072 (E_RNA) where: Base-Base interactions energy: -258.994 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.804 local terms energy: -128.048510 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -382.317312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.317312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.568261 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.042 local terms energy: -128.223883 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -378.700124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.700124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.340820 (E_RNA) where: Base-Base interactions energy: -249.503 where: short stacking energy: -122.676 Base-Backbone interact. energy: -0.036 local terms energy: -129.802483 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -368.439861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.439861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.328157 (E_RNA) where: Base-Base interactions energy: -244.071 where: short stacking energy: -126.238 Base-Backbone interact. energy: -0.738 local terms energy: -124.519481 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -366.861431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.861431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.615306 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -116.154 Base-Backbone interact. energy: -3.521 local terms energy: -118.409391 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -353.287845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.287845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.548122 (E_RNA) where: Base-Base interactions energy: -235.888 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.002 local terms energy: -118.658491 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -330.959969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.959969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.698294 (E_RNA) where: Base-Base interactions energy: -222.900 where: short stacking energy: -114.295 Base-Backbone interact. energy: -0.047 local terms energy: -109.751271 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -332.092863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.092863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.517397 (E_RNA) where: Base-Base interactions energy: -233.842 where: short stacking energy: -97.676 Base-Backbone interact. energy: -0.093 local terms energy: -98.582519 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -322.381920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.381920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.323098 (E_RNA) where: Base-Base interactions energy: -215.327 where: short stacking energy: -113.884 Base-Backbone interact. energy: -0.534 local terms energy: -107.462859 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -331.676781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.676781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.449270 (E_RNA) where: Base-Base interactions energy: -219.595 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.409 local terms energy: -112.445994 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -398.239022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.239022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.446893 (E_RNA) where: Base-Base interactions energy: -263.308 where: short stacking energy: -130.983 Base-Backbone interact. energy: -0.677 local terms energy: -134.461762 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -382.392044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.392044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.678046 (E_RNA) where: Base-Base interactions energy: -258.661 where: short stacking energy: -121.970 Base-Backbone interact. energy: -0.210 local terms energy: -123.806222 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -385.102786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.102786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.924542 (E_RNA) where: Base-Base interactions energy: -255.712 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.004 local terms energy: -130.208394 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -378.431763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.431763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.788506 (E_RNA) where: Base-Base interactions energy: -252.665 where: short stacking energy: -117.388 Base-Backbone interact. energy: -0.030 local terms energy: -126.092549 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -375.089979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.089979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.835024 (E_RNA) where: Base-Base interactions energy: -252.114 where: short stacking energy: -123.109 Base-Backbone interact. energy: -0.057 local terms energy: -123.664619 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -351.258222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.258222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.617243 (E_RNA) where: Base-Base interactions energy: -230.529 where: short stacking energy: -114.053 Base-Backbone interact. energy: -0.002 local terms energy: -121.085760 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -350.517933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.517933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.814870 (E_RNA) where: Base-Base interactions energy: -241.475 where: short stacking energy: -114.519 Base-Backbone interact. energy: -0.339 local terms energy: -109.000949 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -335.298980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.298980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.737815 (E_RNA) where: Base-Base interactions energy: -224.474 where: short stacking energy: -106.215 Base-Backbone interact. energy: -0.677 local terms energy: -110.586843 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -32.185 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: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -337.669230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.669230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.099118 (E_RNA) where: Base-Base interactions energy: -224.824 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.003 local terms energy: -114.272283 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -331.753678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.753678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.322126 (E_RNA) where: Base-Base interactions energy: -219.568 where: short stacking energy: -104.531 Base-Backbone interact. energy: -0.404 local terms energy: -112.350016 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -396.437844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.437844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.453709 (E_RNA) where: Base-Base interactions energy: -264.121 where: short stacking energy: -131.012 Base-Backbone interact. energy: -1.607 local terms energy: -131.725861 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 1.016 (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: 64 Temperature: 0.950000 Total energy: -389.345575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.345575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.461534 (E_RNA) where: Base-Base interactions energy: -263.194 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.167 local terms energy: -126.100316 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -33.294 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -386.140368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.140368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.395319 (E_RNA) where: Base-Base interactions energy: -257.726 where: short stacking energy: -132.703 Base-Backbone interact. energy: -0.142 local terms energy: -128.527342 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -41.651 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: 64 Temperature: 1.050000 Total energy: -372.806414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.806414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.909096 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.002 local terms energy: -128.408230 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 1.103 (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: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -345.461190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.461190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.593268 (E_RNA) where: Base-Base interactions energy: -228.069 where: short stacking energy: -104.814 Base-Backbone interact. energy: -0.062 local terms energy: -118.461930 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -354.063520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.063520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.164457 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -107.559 Base-Backbone interact. energy: -0.122 local terms energy: -122.925251 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -33.444 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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -347.184362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.184362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.165477 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.210 local terms energy: -116.241855 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -337.128938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.128938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.658790 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -122.114 Base-Backbone interact. energy: -0.500 local terms energy: -104.927543 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -336.987762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.987762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.192420 (E_RNA) where: Base-Base interactions energy: -226.373 where: short stacking energy: -105.161 Base-Backbone interact. energy: -0.373 local terms energy: -112.447008 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -332.172597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.172597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.504044 (E_RNA) where: Base-Base interactions energy: -228.350 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.853 local terms energy: -103.300944 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -395.024413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.024413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.127862 (E_RNA) where: Base-Base interactions energy: -263.981 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.800 local terms energy: -130.346104 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -389.883482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.883482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.188806 (E_RNA) where: Base-Base interactions energy: -254.374 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.253 local terms energy: -135.562472 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -374.956810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.956810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.950028 (E_RNA) where: Base-Base interactions energy: -246.048 where: short stacking energy: -124.939 Base-Backbone interact. energy: -0.018 local terms energy: -129.884890 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.993 (S_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: 65 Temperature: 1.050000 Total energy: -349.672322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.672322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.889971 (E_RNA) where: Base-Base interactions energy: -236.357 where: short stacking energy: -114.915 Base-Backbone interact. energy: -0.329 local terms energy: -113.204195 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -379.427431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.427431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.027814 (E_RNA) where: Base-Base interactions energy: -250.157 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.010 local terms energy: -130.861018 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 1.600 (S_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: 65 Temperature: 1.150000 Total energy: -356.519858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.519858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.928088 (E_RNA) where: Base-Base interactions energy: -237.546 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.509 local terms energy: -119.872733 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 1.408 (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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -360.416008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.416008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.934777 (E_RNA) where: Base-Base interactions energy: -242.298 where: short stacking energy: -112.964 Base-Backbone interact. energy: -1.060 local terms energy: -117.576747 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -38.452 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: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -360.000501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.000501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.494411 (E_RNA) where: Base-Base interactions energy: -246.603 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.678 local terms energy: -113.213254 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -321.964968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.964968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.598482 (E_RNA) where: Base-Base interactions energy: -216.970 where: short stacking energy: -106.343 Base-Backbone interact. energy: -0.025 local terms energy: -105.603288 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -32.490 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: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -327.355040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.355040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.564546 (E_RNA) where: Base-Base interactions energy: -223.479 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.508 local terms energy: -103.577358 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -25.808 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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -397.762623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.762623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.830892 (E_RNA) where: Base-Base interactions energy: -263.607 where: short stacking energy: -127.535 Base-Backbone interact. energy: -0.292 local terms energy: -133.931239 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -38.147 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -392.881827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.881827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.906323 (E_RNA) where: Base-Base interactions energy: -272.244 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.011 local terms energy: -120.651872 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -399.395040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.395040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.653487 (E_RNA) where: Base-Base interactions energy: -264.183 where: short stacking energy: -132.921 Base-Backbone interact. energy: -0.084 local terms energy: -135.386472 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -355.929241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.929241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.913752 (E_RNA) where: Base-Base interactions energy: -240.916 where: short stacking energy: -117.756 Base-Backbone interact. energy: -0.133 local terms energy: -117.864484 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -374.335637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.335637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.789574 (E_RNA) where: Base-Base interactions energy: -247.979 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.287 local terms energy: -127.523644 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -338.569395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.569395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.530419 (E_RNA) where: Base-Base interactions energy: -233.240 where: short stacking energy: -106.216 Base-Backbone interact. energy: -1.557 local terms energy: -104.732839 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -348.092299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.092299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.638481 (E_RNA) where: Base-Base interactions energy: -240.086 where: short stacking energy: -117.159 Base-Backbone interact. energy: -0.510 local terms energy: -109.042753 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 1.546 (S_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: 66 Temperature: 1.250000 Total energy: -339.024497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.024497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.720536 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -104.526 Base-Backbone interact. energy: -1.009 local terms energy: -115.038706 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -319.442869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.442869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.556099 (E_RNA) where: Base-Base interactions energy: -220.963 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.283 local terms energy: -100.310438 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 2.113 (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: 66 Temperature: 1.350000 Total energy: -313.298387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.298387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.113960 (E_RNA) where: Base-Base interactions energy: -205.437 where: short stacking energy: -103.876 Base-Backbone interact. energy: -0.103 local terms energy: -111.573654 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -392.924241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.924241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.149424 (E_RNA) where: Base-Base interactions energy: -260.102 where: short stacking energy: -123.401 Base-Backbone interact. energy: -0.275 local terms energy: -132.772784 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -399.330162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.330162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.782114 (E_RNA) where: Base-Base interactions energy: -264.834 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.609 local terms energy: -134.338803 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -395.554130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.554130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.626703 (E_RNA) where: Base-Base interactions energy: -257.747 where: short stacking energy: -127.514 Base-Backbone interact. energy: -0.284 local terms energy: -138.595910 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -375.301860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.301860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.875817 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -126.219 Base-Backbone interact. energy: -0.001 local terms energy: -128.181300 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -349.502660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.502660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.898912 (E_RNA) where: Base-Base interactions energy: -232.565 where: short stacking energy: -124.161 Base-Backbone interact. energy: -0.017 local terms energy: -117.316820 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -348.299414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.299414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.502021 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.017 local terms energy: -114.176983 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -356.098272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.098272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.059766 (E_RNA) where: Base-Base interactions energy: -241.473 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.937 local terms energy: -115.649718 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -352.620838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.620838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.576278 (E_RNA) where: Base-Base interactions energy: -234.739 where: short stacking energy: -116.242 Base-Backbone interact. energy: 1.216 local terms energy: -120.053128 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -325.026957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.026957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.333557 (E_RNA) where: Base-Base interactions energy: -220.566 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.185 local terms energy: -107.582622 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 3.307 (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: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -316.309970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.309970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.074461 (E_RNA) where: Base-Base interactions energy: -216.040 where: short stacking energy: -106.677 Base-Backbone interact. energy: 1.128 local terms energy: -103.162324 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -400.651372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.651372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.327296 (E_RNA) where: Base-Base interactions energy: -268.194 where: short stacking energy: -127.816 Base-Backbone interact. energy: -0.323 local terms energy: -132.810640 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -396.569970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.569970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.681799 (E_RNA) where: Base-Base interactions energy: -258.525 where: short stacking energy: -133.844 Base-Backbone interact. energy: -2.639 local terms energy: -137.518204 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -387.107701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.107701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785678 (E_RNA) where: Base-Base interactions energy: -257.993 where: short stacking energy: -125.439 Base-Backbone interact. energy: -0.605 local terms energy: -129.188153 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -373.801582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.801582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.983709 (E_RNA) where: Base-Base interactions energy: -257.572 where: short stacking energy: -122.007 Base-Backbone interact. energy: -1.593 local terms energy: -114.817836 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -34.374 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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -374.301297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.301297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.780808 (E_RNA) where: Base-Base interactions energy: -255.569 where: short stacking energy: -123.081 Base-Backbone interact. energy: 0.371 local terms energy: -119.583230 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -37.238 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -341.360362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.360362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.849446 (E_RNA) where: Base-Base interactions energy: -228.577 where: short stacking energy: -109.182 Base-Backbone interact. energy: -0.549 local terms energy: -114.723352 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 2.489 (S_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: 68 Temperature: 1.200000 Total energy: -342.632157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.632157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.014667 (E_RNA) where: Base-Base interactions energy: -230.158 where: short stacking energy: -106.328 Base-Backbone interact. energy: -0.144 local terms energy: -114.712641 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -341.538526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.538526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.959536 (E_RNA) where: Base-Base interactions energy: -233.857 where: short stacking energy: -105.434 Base-Backbone interact. energy: -0.292 local terms energy: -107.811060 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -321.487297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.487297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.204007 (E_RNA) where: Base-Base interactions energy: -212.313 where: short stacking energy: -99.077 Base-Backbone interact. energy: -0.852 local terms energy: -109.038246 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -324.492617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.492617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.194220 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -100.471 Base-Backbone interact. energy: -1.456 local terms energy: -100.665024 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -400.507807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.507807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.361382 (E_RNA) where: Base-Base interactions energy: -258.280 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.257 local terms energy: -142.824777 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -380.518465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.518465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.463567 (E_RNA) where: Base-Base interactions energy: -254.613 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.827 local terms energy: -126.023959 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -36.891 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -379.551719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.551719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.658800 (E_RNA) where: Base-Base interactions energy: -245.822 where: short stacking energy: -120.977 Base-Backbone interact. energy: -0.540 local terms energy: -134.296333 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 1.107 (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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -372.044976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.044976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.807696 (E_RNA) where: Base-Base interactions energy: -248.595 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.563 local terms energy: -123.649554 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -365.425611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.425611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.569918 (E_RNA) where: Base-Base interactions energy: -242.042 where: short stacking energy: -109.342 Base-Backbone interact. energy: -0.118 local terms energy: -123.409795 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -351.911524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.911524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.468179 (E_RNA) where: Base-Base interactions energy: -230.987 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.433 local terms energy: -123.048731 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -347.630545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.630545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.247532 (E_RNA) where: Base-Base interactions energy: -225.835 where: short stacking energy: -102.983 Base-Backbone interact. energy: -0.349 local terms energy: -122.063621 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -334.601041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.601041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.239231 (E_RNA) where: Base-Base interactions energy: -226.069 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.152 local terms energy: -109.017993 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -328.397214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.397214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.575496 (E_RNA) where: Base-Base interactions energy: -222.466 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.187 local terms energy: -105.922583 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -317.548264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.548264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.665957 (E_RNA) where: Base-Base interactions energy: -222.696 where: short stacking energy: -111.222 Base-Backbone interact. energy: -0.788 local terms energy: -95.181335 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -10.213 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 1.118 (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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -400.744558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.744558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.332759 (E_RNA) where: Base-Base interactions energy: -262.374 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.445 local terms energy: -138.513786 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -391.826255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.826255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.107467 (E_RNA) where: Base-Base interactions energy: -271.732 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.047 local terms energy: -120.328501 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -34.582 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: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -381.011097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.011097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.119846 (E_RNA) where: Base-Base interactions energy: -243.929 where: short stacking energy: -120.653 Base-Backbone interact. energy: -0.124 local terms energy: -138.066901 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 1.109 (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: 70 Temperature: 1.050000 Total energy: -376.362854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.362854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.270606 (E_RNA) where: Base-Base interactions energy: -245.910 where: short stacking energy: -119.548 Base-Backbone interact. energy: -1.599 local terms energy: -129.761709 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -370.708702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.708702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.582304 (E_RNA) where: Base-Base interactions energy: -251.630 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.017 local terms energy: -119.935066 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -356.931098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.931098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.847744 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -110.899 Base-Backbone interact. energy: -0.105 local terms energy: -120.548674 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.917 (S_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: 70 Temperature: 1.200000 Total energy: -347.562032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.562032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.742829 (E_RNA) where: Base-Base interactions energy: -233.518 where: short stacking energy: -112.168 Base-Backbone interact. energy: -0.868 local terms energy: -115.356051 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -331.504539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.504539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.631468 (E_RNA) where: Base-Base interactions energy: -225.896 where: short stacking energy: -100.240 Base-Backbone interact. energy: -0.822 local terms energy: -106.913449 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -310.842794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.842794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.963970 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -100.245 Base-Backbone interact. energy: 1.917 local terms energy: -104.523228 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -330.002430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.002430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.420061 (E_RNA) where: Base-Base interactions energy: -226.995 where: short stacking energy: -111.181 Base-Backbone interact. energy: -0.166 local terms energy: -103.258326 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -395.075477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.075477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.712842 (E_RNA) where: Base-Base interactions energy: -267.182 where: short stacking energy: -138.910 Base-Backbone interact. energy: -0.047 local terms energy: -128.483123 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -391.552894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.552894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.603301 (E_RNA) where: Base-Base interactions energy: -263.796 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.001 local terms energy: -127.806225 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -378.060621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.060621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.074443 (E_RNA) where: Base-Base interactions energy: -255.451 where: short stacking energy: -126.217 Base-Backbone interact. energy: -0.300 local terms energy: -122.323895 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -35.893 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -372.277077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.277077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.841968 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -125.475 Base-Backbone interact. energy: 0.118 local terms energy: -121.445956 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -364.689128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.689128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.922451 (E_RNA) where: Base-Base interactions energy: -243.487 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.079 local terms energy: -121.355979 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -350.277924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.277924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.598297 (E_RNA) where: Base-Base interactions energy: -235.177 where: short stacking energy: -116.810 Base-Backbone interact. energy: -0.082 local terms energy: -116.339435 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -345.799755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.799755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.046300 (E_RNA) where: Base-Base interactions energy: -226.527 where: short stacking energy: -95.018 Base-Backbone interact. energy: -1.020 local terms energy: -119.498666 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -339.236677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.236677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.838698 (E_RNA) where: Base-Base interactions energy: -227.629 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.131 local terms energy: -114.078900 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -319.591692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.591692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.405296 (E_RNA) where: Base-Base interactions energy: -226.176 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.028 local terms energy: -95.201603 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -318.122494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.122494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.855272 (E_RNA) where: Base-Base interactions energy: -207.916 where: short stacking energy: -97.433 Base-Backbone interact. energy: -0.874 local terms energy: -111.065263 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 1.733 (S_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: 72 Temperature: 0.900000 Total energy: -398.679925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.679925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.132098 (E_RNA) where: Base-Base interactions energy: -265.908 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.560 local terms energy: -133.664246 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -394.781880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.781880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.101569 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.334 local terms energy: -134.177009 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -381.103391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.103391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.842543 (E_RNA) where: Base-Base interactions energy: -249.161 where: short stacking energy: -124.515 Base-Backbone interact. energy: -0.097 local terms energy: -132.584534 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -360.790931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.790931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.927257 (E_RNA) where: Base-Base interactions energy: -245.205 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.408 local terms energy: -115.314788 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -351.412418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.412418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.760774 (E_RNA) where: Base-Base interactions energy: -241.449 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.124 local terms energy: -110.187555 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -353.691976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.691976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.953161 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -123.251 Base-Backbone interact. energy: -1.222 local terms energy: -111.983860 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 1.261 (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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -329.363592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.363592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.775139 (E_RNA) where: Base-Base interactions energy: -219.316 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.008 local terms energy: -115.451904 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 5.412 (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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -329.447962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.447962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.809492 (E_RNA) where: Base-Base interactions energy: -217.633 where: short stacking energy: -94.265 Base-Backbone interact. energy: -0.695 local terms energy: -112.481834 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -352.317894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.317894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.392617 (E_RNA) where: Base-Base interactions energy: -243.247 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.329 local terms energy: -109.816161 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -327.149690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.149690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.710984 (E_RNA) where: Base-Base interactions energy: -212.763 where: short stacking energy: -102.872 Base-Backbone interact. energy: -0.644 local terms energy: -117.303340 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 3.561 (S_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: 73 Temperature: 0.900000 Total energy: -408.946786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.946786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.356223 (E_RNA) where: Base-Base interactions energy: -269.330 where: short stacking energy: -131.458 Base-Backbone interact. energy: -0.044 local terms energy: -140.982060 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -396.457696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.457696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.957660 (E_RNA) where: Base-Base interactions energy: -259.215 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.352 local terms energy: -137.390982 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -390.178848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.178848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.966205 (E_RNA) where: Base-Base interactions energy: -261.379 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.444 local terms energy: -129.143324 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -366.479869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.479869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.888458 (E_RNA) where: Base-Base interactions energy: -247.687 where: short stacking energy: -116.142 Base-Backbone interact. energy: -0.756 local terms energy: -118.445504 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -365.057892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.057892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.959586 (E_RNA) where: Base-Base interactions energy: -238.911 where: short stacking energy: -120.544 Base-Backbone interact. energy: -1.805 local terms energy: -125.244032 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -381.237663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.237663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.837882 (E_RNA) where: Base-Base interactions energy: -252.765 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.009 local terms energy: -130.063614 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 1.600 (S_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: 73 Temperature: 1.200000 Total energy: -343.194464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.194464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.651757 (E_RNA) where: Base-Base interactions energy: -226.756 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.010 local terms energy: -116.885884 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -333.083597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.083597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.223387 (E_RNA) where: Base-Base interactions energy: -215.937 where: short stacking energy: -108.035 Base-Backbone interact. energy: -1.389 local terms energy: -117.897248 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 2.140 (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: 73 Temperature: 1.300000 Total energy: -307.479952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.479952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.757140 (E_RNA) where: Base-Base interactions energy: -213.308 where: short stacking energy: -99.358 Base-Backbone interact. energy: -1.783 local terms energy: -94.666548 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -329.948537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.948537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.336517 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -104.308 Base-Backbone interact. energy: -0.420 local terms energy: -111.584340 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -409.331293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.331293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.547386 (E_RNA) where: Base-Base interactions energy: -268.042 where: short stacking energy: -135.469 Base-Backbone interact. energy: -3.111 local terms energy: -140.393934 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -385.156350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.698974 (E_RNA) where: Base-Base interactions energy: -257.470 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.009 local terms energy: -128.220243 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -384.236867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.236867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.103717 (E_RNA) where: Base-Base interactions energy: -252.316 where: short stacking energy: -123.395 Base-Backbone interact. energy: -0.047 local terms energy: -132.740298 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -380.506443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.506443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.874237 (E_RNA) where: Base-Base interactions energy: -256.599 where: short stacking energy: -124.962 Base-Backbone interact. energy: -0.046 local terms energy: -124.228909 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -374.045753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.045753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.574335 (E_RNA) where: Base-Base interactions energy: -252.377 where: short stacking energy: -129.996 Base-Backbone interact. energy: -0.206 local terms energy: -121.991265 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -354.848017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.848017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.089515 (E_RNA) where: Base-Base interactions energy: -245.002 where: short stacking energy: -116.932 Base-Backbone interact. energy: -0.010 local terms energy: -110.077981 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -344.507350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.242240 (E_RNA) where: Base-Base interactions energy: -226.828 where: short stacking energy: -103.668 Base-Backbone interact. energy: -0.201 local terms energy: -118.213113 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -347.430314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.430314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.629492 (E_RNA) where: Base-Base interactions energy: -230.465 where: short stacking energy: -112.231 Base-Backbone interact. energy: -0.959 local terms energy: -117.205353 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -336.383173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.383173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.781785 (E_RNA) where: Base-Base interactions energy: -229.436 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.277 local terms energy: -108.068475 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 1.399 (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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -325.034078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.034078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.548520 (E_RNA) where: Base-Base interactions energy: -216.271 where: short stacking energy: -106.238 Base-Backbone interact. energy: 0.192 local terms energy: -110.469511 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -396.917761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.917761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.719314 (E_RNA) where: Base-Base interactions energy: -265.954 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.167 local terms energy: -131.598809 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -394.012094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.012094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.741573 (E_RNA) where: Base-Base interactions energy: -257.888 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.455 local terms energy: -136.398984 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -384.746827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.746827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.325961 (E_RNA) where: Base-Base interactions energy: -251.637 where: short stacking energy: -126.691 Base-Backbone interact. energy: -1.074 local terms energy: -133.614957 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -364.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.780034 (E_RNA) where: Base-Base interactions energy: -239.053 where: short stacking energy: -123.272 Base-Backbone interact. energy: -0.326 local terms energy: -126.400772 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -369.344244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.344244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.399372 (E_RNA) where: Base-Base interactions energy: -241.652 where: short stacking energy: -110.044 Base-Backbone interact. energy: 1.670 local terms energy: -130.417413 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -353.249232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.249232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.219136 (E_RNA) where: Base-Base interactions energy: -235.358 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.480 local terms energy: -118.381041 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.970 (S_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: 75 Temperature: 1.200000 Total energy: -357.457368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.457368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.320016 (E_RNA) where: Base-Base interactions energy: -237.597 where: short stacking energy: -112.831 Base-Backbone interact. energy: -0.246 local terms energy: -120.477218 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -349.527019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.527019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.858573 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.342 local terms energy: -122.332746 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -316.786479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.786479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.961833 (E_RNA) where: Base-Base interactions energy: -210.864 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.045 local terms energy: -108.053221 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -327.820868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.820868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.794975 (E_RNA) where: Base-Base interactions energy: -220.323 where: short stacking energy: -110.275 Base-Backbone interact. energy: 0.974 local terms energy: -113.446257 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 4.974 (S_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: 76 Temperature: 0.900000 Total energy: -405.163309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.163309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.144357 (E_RNA) where: Base-Base interactions energy: -276.259 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.869 local terms energy: -129.016231 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -396.879612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.879612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.281998 (E_RNA) where: Base-Base interactions energy: -259.972 where: short stacking energy: -131.383 Base-Backbone interact. energy: -2.781 local terms energy: -134.529251 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -372.734776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.734776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.146554 (E_RNA) where: Base-Base interactions energy: -248.888 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.981 local terms energy: -124.277638 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -366.972442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.972442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.805051 (E_RNA) where: Base-Base interactions energy: -239.745 where: short stacking energy: -111.318 Base-Backbone interact. energy: 1.895 local terms energy: -129.956004 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -379.289950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.289950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.268122 (E_RNA) where: Base-Base interactions energy: -255.316 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.533 local terms energy: -124.418631 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.978 (S_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: 76 Temperature: 1.150000 Total energy: -358.398383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.398383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.349429 (E_RNA) where: Base-Base interactions energy: -240.372 where: short stacking energy: -121.139 Base-Backbone interact. energy: -0.100 local terms energy: -118.877431 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -344.485791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.485791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.148737 (E_RNA) where: Base-Base interactions energy: -227.815 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.100 local terms energy: -117.233214 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -331.375107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.375107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.560687 (E_RNA) where: Base-Base interactions energy: -225.176 where: short stacking energy: -101.247 Base-Backbone interact. energy: -0.838 local terms energy: -107.547412 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 2.186 (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: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -342.856351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.856351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.816269 (E_RNA) where: Base-Base interactions energy: -226.645 where: short stacking energy: -116.567 Base-Backbone interact. energy: -0.126 local terms energy: -118.044878 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 1.960 (S_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: 76 Temperature: 1.350000 Total energy: -314.603233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.603233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.927165 (E_RNA) where: Base-Base interactions energy: -225.946 where: short stacking energy: -103.877 Base-Backbone interact. energy: -0.079 local terms energy: -88.902545 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -395.040153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.040153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.476767 (E_RNA) where: Base-Base interactions energy: -266.737 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.425 local terms energy: -128.315429 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -376.197929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.197929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.682918 (E_RNA) where: Base-Base interactions energy: -245.187 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.900 local terms energy: -130.595891 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -35.970 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -391.698166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.698166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.479519 (E_RNA) where: Base-Base interactions energy: -257.608 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.364 local terms energy: -134.507475 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -383.900567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.900567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.339918 (E_RNA) where: Base-Base interactions energy: -257.842 where: short stacking energy: -132.554 Base-Backbone interact. energy: -3.292 local terms energy: -124.206317 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 1.439 (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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -370.511804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.511804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.664301 (E_RNA) where: Base-Base interactions energy: -255.157 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.567 local terms energy: -114.940531 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -362.776626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.776626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.485006 (E_RNA) where: Base-Base interactions energy: -239.163 where: short stacking energy: -116.751 Base-Backbone interact. energy: -0.575 local terms energy: -123.747856 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -346.687297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.687297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.336186 (E_RNA) where: Base-Base interactions energy: -224.967 where: short stacking energy: -106.682 Base-Backbone interact. energy: -0.627 local terms energy: -121.742454 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -346.307091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.307091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.572106 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -112.695 Base-Backbone interact. energy: -0.145 local terms energy: -116.099542 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -326.199877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.199877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.545920 (E_RNA) where: Base-Base interactions energy: -216.735 where: short stacking energy: -104.598 Base-Backbone interact. energy: -0.180 local terms energy: -110.630042 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -331.481996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.481996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.267553 (E_RNA) where: Base-Base interactions energy: -218.757 where: short stacking energy: -104.200 Base-Backbone interact. energy: -1.156 local terms energy: -112.354569 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -392.054125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.054125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.627379 (E_RNA) where: Base-Base interactions energy: -258.109 where: short stacking energy: -132.003 Base-Backbone interact. energy: 0.195 local terms energy: -134.713676 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -36.553 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: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -382.112008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.112008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.215128 (E_RNA) where: Base-Base interactions energy: -261.317 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.059 local terms energy: -120.839031 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -31.340 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: 78 Temperature: 1.000000 Total energy: -380.657973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.657973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.769609 (E_RNA) where: Base-Base interactions energy: -254.009 where: short stacking energy: -121.748 Base-Backbone interact. energy: -0.445 local terms energy: -126.315660 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -36.644 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -379.096960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.096960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.270394 (E_RNA) where: Base-Base interactions energy: -251.275 where: short stacking energy: -124.683 Base-Backbone interact. energy: -0.735 local terms energy: -127.261107 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -362.681770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.681770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.743645 (E_RNA) where: Base-Base interactions energy: -234.755 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.193 local terms energy: -128.796089 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -355.915404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.915404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.393136 (E_RNA) where: Base-Base interactions energy: -244.700 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.672 local terms energy: -111.020867 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -31.722 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -364.829555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.829555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.268426 (E_RNA) where: Base-Base interactions energy: -249.811 where: short stacking energy: -124.415 Base-Backbone interact. energy: -0.034 local terms energy: -115.423201 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -343.574138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.574138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.613740 (E_RNA) where: Base-Base interactions energy: -229.722 where: short stacking energy: -117.016 Base-Backbone interact. energy: 1.556 local terms energy: -116.446970 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -322.920893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.920893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.686203 (E_RNA) where: Base-Base interactions energy: -204.037 where: short stacking energy: -80.832 Base-Backbone interact. energy: -0.378 local terms energy: -119.270369 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -326.126387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.126387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.716570 (E_RNA) where: Base-Base interactions energy: -214.356 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.113 local terms energy: -116.247824 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -399.929736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.929736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.443929 (E_RNA) where: Base-Base interactions energy: -267.045 where: short stacking energy: -135.539 Base-Backbone interact. energy: -1.442 local terms energy: -131.956915 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -378.662756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.662756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.922526 (E_RNA) where: Base-Base interactions energy: -255.291 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.121 local terms energy: -123.510704 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -35.529 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -386.184102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.184102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.032789 (E_RNA) where: Base-Base interactions energy: -253.278 where: short stacking energy: -132.023 Base-Backbone interact. energy: -1.585 local terms energy: -132.170111 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.849 (S_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: 79 Temperature: 1.050000 Total energy: -377.163758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.163758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.639021 (E_RNA) where: Base-Base interactions energy: -256.585 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.452 local terms energy: -121.601857 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 1.475 (S_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: 79 Temperature: 1.100000 Total energy: -357.760784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.760784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.885932 (E_RNA) where: Base-Base interactions energy: -240.549 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.300 local terms energy: -119.036713 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 2.125 (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: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -363.131848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.131848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.901173 (E_RNA) where: Base-Base interactions energy: -245.288 where: short stacking energy: -130.041 Base-Backbone interact. energy: 0.329 local terms energy: -118.942085 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -341.027510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.027510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.882306 (E_RNA) where: Base-Base interactions energy: -227.730 where: short stacking energy: -106.868 Base-Backbone interact. energy: -0.339 local terms energy: -113.812749 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -346.185068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.185068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.671740 (E_RNA) where: Base-Base interactions energy: -239.027 where: short stacking energy: -128.145 Base-Backbone interact. energy: -1.123 local terms energy: -107.521662 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -359.045884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.045884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.538724 (E_RNA) where: Base-Base interactions energy: -232.052 where: short stacking energy: -109.360 Base-Backbone interact. energy: -0.058 local terms energy: -127.429652 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -319.892970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.892970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.298884 (E_RNA) where: Base-Base interactions energy: -214.896 where: short stacking energy: -97.635 Base-Backbone interact. energy: -1.486 local terms energy: -104.916962 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 1.406 (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: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -400.198171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.198171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.746942 (E_RNA) where: Base-Base interactions energy: -262.848 where: short stacking energy: -136.671 Base-Backbone interact. energy: -3.015 local terms energy: -134.883229 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -397.529076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.529076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.630911 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.293 local terms energy: -134.391673 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -38.876 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -383.285100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.285100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.716737 (E_RNA) where: Base-Base interactions energy: -263.699 where: short stacking energy: -132.002 Base-Backbone interact. energy: -0.054 local terms energy: -119.964163 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -362.325942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.325942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.600023 (E_RNA) where: Base-Base interactions energy: -247.557 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.137 local terms energy: -114.905899 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -366.755966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.755966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.772232 (E_RNA) where: Base-Base interactions energy: -242.682 where: short stacking energy: -116.359 Base-Backbone interact. energy: -0.260 local terms energy: -124.830106 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -357.006158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.006158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.236113 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -112.714 Base-Backbone interact. energy: -1.871 local terms energy: -122.037642 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -345.380878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.380878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.663710 (E_RNA) where: Base-Base interactions energy: -234.757 where: short stacking energy: -111.470 Base-Backbone interact. energy: 0.427 local terms energy: -111.334209 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -346.464708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.464708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.541751 (E_RNA) where: Base-Base interactions energy: -235.287 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.547 local terms energy: -111.707833 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 1.077 (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: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -338.730958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.730958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.486983 (E_RNA) where: Base-Base interactions energy: -215.728 where: short stacking energy: -103.325 Base-Backbone interact. energy: -1.835 local terms energy: -121.924885 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.756 (S_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: 80 Temperature: 1.350000 Total energy: -327.406814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.406814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.256033 (E_RNA) where: Base-Base interactions energy: -225.611 where: short stacking energy: -103.334 Base-Backbone interact. energy: -0.550 local terms energy: -102.095563 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.849 (S_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: 81 Temperature: 0.900000 Total energy: -398.619153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.619153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.259326 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.507 local terms energy: -137.154557 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -398.546309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.546309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.070692 (E_RNA) where: Base-Base interactions energy: -267.027 where: short stacking energy: -133.879 Base-Backbone interact. energy: -2.801 local terms energy: -130.243027 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 1.524 (S_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: 81 Temperature: 1.000000 Total energy: -379.529313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.529313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.117060 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -126.610 Base-Backbone interact. energy: -0.310 local terms energy: -131.968337 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -384.979823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.979823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.460923 (E_RNA) where: Base-Base interactions energy: -250.901 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.044 local terms energy: -134.516223 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -355.590864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.590864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.559534 (E_RNA) where: Base-Base interactions energy: -239.413 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.302 local terms energy: -116.844835 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -361.370529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.370529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.895315 (E_RNA) where: Base-Base interactions energy: -240.849 where: short stacking energy: -124.984 Base-Backbone interact. energy: 0.150 local terms energy: -122.196331 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -344.347828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.347828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.985618 (E_RNA) where: Base-Base interactions energy: -230.711 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.194 local terms energy: -115.080378 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 1.638 (S_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: 81 Temperature: 1.250000 Total energy: -328.544009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.544009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.515005 (E_RNA) where: Base-Base interactions energy: -224.551 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.364 local terms energy: -106.599994 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -328.011259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.011259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.263001 (E_RNA) where: Base-Base interactions energy: -230.777 where: short stacking energy: -111.907 Base-Backbone interact. energy: -0.057 local terms energy: -99.428843 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -322.412834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.412834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.404252 (E_RNA) where: Base-Base interactions energy: -225.396 where: short stacking energy: -102.279 Base-Backbone interact. energy: -1.452 local terms energy: -96.556482 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -409.160092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.160092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.339884 (E_RNA) where: Base-Base interactions energy: -268.269 where: short stacking energy: -142.527 Base-Backbone interact. energy: -2.565 local terms energy: -139.506088 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 1.180 (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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -397.668070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.668070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.618518 (E_RNA) where: Base-Base interactions energy: -255.142 where: short stacking energy: -131.401 Base-Backbone interact. energy: -0.565 local terms energy: -142.911772 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.950 (S_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: 82 Temperature: 1.000000 Total energy: -390.713753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.713753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.667032 (E_RNA) where: Base-Base interactions energy: -254.075 where: short stacking energy: -128.594 Base-Backbone interact. energy: -2.367 local terms energy: -135.224878 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -39.117 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -364.522443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.522443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.898199 (E_RNA) where: Base-Base interactions energy: -243.879 where: short stacking energy: -112.270 Base-Backbone interact. energy: 1.439 local terms energy: -122.457912 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -365.294477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.294477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.033342 (E_RNA) where: Base-Base interactions energy: -253.762 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.250 local terms energy: -112.021362 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -348.193906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.193906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.382043 (E_RNA) where: Base-Base interactions energy: -234.259 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.234 local terms energy: -114.888740 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 1.188 (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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -344.632827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.632827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.044619 (E_RNA) where: Base-Base interactions energy: -246.575 where: short stacking energy: -114.481 Base-Backbone interact. energy: -0.334 local terms energy: -102.135997 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -349.065702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.065702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.242034 (E_RNA) where: Base-Base interactions energy: -229.108 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.764 local terms energy: -119.370180 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -33.672 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: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -327.840295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.840295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.802302 (E_RNA) where: Base-Base interactions energy: -218.847 where: short stacking energy: -112.182 Base-Backbone interact. energy: 1.178 local terms energy: -112.133528 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -305.005849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.005849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.498463 (E_RNA) where: Base-Base interactions energy: -214.916 where: short stacking energy: -87.437 Base-Backbone interact. energy: 0.123 local terms energy: -90.705378 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -390.776144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052879 (E_RNA) where: Base-Base interactions energy: -261.253 where: short stacking energy: -133.953 Base-Backbone interact. energy: -2.545 local terms energy: -128.255744 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -402.733488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.733488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.380813 (E_RNA) where: Base-Base interactions energy: -267.771 where: short stacking energy: -132.597 Base-Backbone interact. energy: -1.243 local terms energy: -134.366070 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -386.674262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.674262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.126685 (E_RNA) where: Base-Base interactions energy: -253.755 where: short stacking energy: -131.450 Base-Backbone interact. energy: -0.187 local terms energy: -133.184131 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -371.735468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.735468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.477510 (E_RNA) where: Base-Base interactions energy: -248.038 where: short stacking energy: -118.283 Base-Backbone interact. energy: -0.025 local terms energy: -124.414291 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -364.940795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.940795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.901953 (E_RNA) where: Base-Base interactions energy: -243.756 where: short stacking energy: -121.083 Base-Backbone interact. energy: -0.414 local terms energy: -121.732248 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.961 (S_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: 83 Temperature: 1.150000 Total energy: -349.379367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.379367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.448320 (E_RNA) where: Base-Base interactions energy: -237.641 where: short stacking energy: -101.212 Base-Backbone interact. energy: -0.040 local terms energy: -111.766827 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -352.835169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.835169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.443293 (E_RNA) where: Base-Base interactions energy: -242.190 where: short stacking energy: -123.957 Base-Backbone interact. energy: -0.018 local terms energy: -112.234990 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -345.311109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.311109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.291900 (E_RNA) where: Base-Base interactions energy: -237.191 where: short stacking energy: -110.041 Base-Backbone interact. energy: 1.523 local terms energy: -112.623711 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 2.981 (S_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: -332.869650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.869650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.609118 (E_RNA) where: Base-Base interactions energy: -216.443 where: short stacking energy: -102.944 Base-Backbone interact. energy: -0.225 local terms energy: -116.941091 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -324.826071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.826071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.612974 (E_RNA) where: Base-Base interactions energy: -231.072 where: short stacking energy: -105.600 Base-Backbone interact. energy: -0.086 local terms energy: -94.454476 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -394.956081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.956081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.236769 (E_RNA) where: Base-Base interactions energy: -260.951 where: short stacking energy: -129.053 Base-Backbone interact. energy: 0.002 local terms energy: -134.288169 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -389.410000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.410000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.935075 (E_RNA) where: Base-Base interactions energy: -263.101 where: short stacking energy: -132.108 Base-Backbone interact. energy: 0.285 local terms energy: -127.119294 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -387.752420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.752420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.930589 (E_RNA) where: Base-Base interactions energy: -268.181 where: short stacking energy: -128.522 Base-Backbone interact. energy: 0.102 local terms energy: -119.851217 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -38.467 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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -373.462343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.462343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.833552 (E_RNA) where: Base-Base interactions energy: -248.320 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.536 local terms energy: -125.976718 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 1.371 (S_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: 84 Temperature: 1.100000 Total energy: -366.028981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.028981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.713650 (E_RNA) where: Base-Base interactions energy: -253.199 where: short stacking energy: -131.501 Base-Backbone interact. energy: 0.527 local terms energy: -117.042426 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -360.492499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.492499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.608330 (E_RNA) where: Base-Base interactions energy: -241.158 where: short stacking energy: -115.764 Base-Backbone interact. energy: -0.576 local terms energy: -120.874351 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -364.542115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.542115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.742912 (E_RNA) where: Base-Base interactions energy: -250.304 where: short stacking energy: -124.325 Base-Backbone interact. energy: -0.284 local terms energy: -115.154521 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 1.201 (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: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -336.359213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.359213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.080564 (E_RNA) where: Base-Base interactions energy: -222.088 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.143 local terms energy: -114.849528 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.721 (S_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: -332.762761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.762761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.948245 (E_RNA) where: Base-Base interactions energy: -223.277 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.389 local terms energy: -110.282870 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -311.284109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.284109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.033290 (E_RNA) where: Base-Base interactions energy: -207.710 where: short stacking energy: -102.130 Base-Backbone interact. energy: 0.338 local terms energy: -106.661630 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 2.749 (S_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: 85 Temperature: 0.900000 Total energy: -398.737327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.737327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.827558 (E_RNA) where: Base-Base interactions energy: -277.339 where: short stacking energy: -132.071 Base-Backbone interact. energy: 0.088 local terms energy: -121.576363 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -34.365 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -387.793816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.793816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771128 (E_RNA) where: Base-Base interactions energy: -266.045 where: short stacking energy: -130.284 Base-Backbone interact. energy: 2.074 local terms energy: -124.799882 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.977 (S_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: 85 Temperature: 1.000000 Total energy: -375.005628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.005628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.379863 (E_RNA) where: Base-Base interactions energy: -247.859 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.247 local terms energy: -127.273405 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -35.881 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: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -369.352511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.352511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.628613 (E_RNA) where: Base-Base interactions energy: -248.136 where: short stacking energy: -128.046 Base-Backbone interact. energy: -0.009 local terms energy: -121.483880 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -40.412 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -364.216784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.216784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.036921 (E_RNA) where: Base-Base interactions energy: -232.278 where: short stacking energy: -116.226 Base-Backbone interact. energy: -0.007 local terms energy: -132.752682 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -358.338108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.338108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.048914 (E_RNA) where: Base-Base interactions energy: -243.429 where: short stacking energy: -116.664 Base-Backbone interact. energy: -0.489 local terms energy: -116.131217 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -360.313434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.313434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.650543 (E_RNA) where: Base-Base interactions energy: -245.100 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.034 local terms energy: -115.517193 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -341.765340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.765340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.101143 (E_RNA) where: Base-Base interactions energy: -232.735 where: short stacking energy: -108.730 Base-Backbone interact. energy: 2.163 local terms energy: -112.529267 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -338.875699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.875699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.160803 (E_RNA) where: Base-Base interactions energy: -222.237 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.078 local terms energy: -117.845492 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -297.648056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.648056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.162092 (E_RNA) where: Base-Base interactions energy: -208.636 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.346 local terms energy: -100.179451 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 11.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -395.248419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.248419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.316645 (E_RNA) where: Base-Base interactions energy: -265.332 where: short stacking energy: -137.350 Base-Backbone interact. energy: -1.342 local terms energy: -129.642168 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -383.535048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.535048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.726201 (E_RNA) where: Base-Base interactions energy: -260.263 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.250 local terms energy: -123.212654 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -33.306 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: 86 Temperature: 1.000000 Total energy: -380.004590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.004590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.291859 (E_RNA) where: Base-Base interactions energy: -258.151 where: short stacking energy: -123.140 Base-Backbone interact. energy: -0.471 local terms energy: -121.669792 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -38.277 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: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -380.506529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.506529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.102744 (E_RNA) where: Base-Base interactions energy: -262.032 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.053 local terms energy: -119.017454 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -364.163972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.163972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.637341 (E_RNA) where: Base-Base interactions energy: -241.007 where: short stacking energy: -116.308 Base-Backbone interact. energy: -0.935 local terms energy: -122.695513 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -345.987341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.987341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.003662 (E_RNA) where: Base-Base interactions energy: -236.441 where: short stacking energy: -112.204 Base-Backbone interact. energy: 0.504 local terms energy: -115.066874 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 5.016 (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: 86 Temperature: 1.200000 Total energy: -353.920920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.920920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.368326 (E_RNA) where: Base-Base interactions energy: -233.533 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.145 local terms energy: -120.690284 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -333.387129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.387129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.331478 (E_RNA) where: Base-Base interactions energy: -215.891 where: short stacking energy: -101.603 Base-Backbone interact. energy: -0.111 local terms energy: -118.329105 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.944 (S_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: 86 Temperature: 1.300000 Total energy: -318.463955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.463955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.908842 (E_RNA) where: Base-Base interactions energy: -218.723 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.763 local terms energy: -101.423036 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 2.445 (S_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: 86 Temperature: 1.350000 Total energy: -314.954492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.954492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.007775 (E_RNA) where: Base-Base interactions energy: -208.532 where: short stacking energy: -92.552 Base-Backbone interact. energy: -0.120 local terms energy: -106.354920 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -30.970 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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -398.053419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.053419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.756871 (E_RNA) where: Base-Base interactions energy: -260.079 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.383 local terms energy: -140.060929 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 1.703 (S_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: 87 Temperature: 0.950000 Total energy: -389.599361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.599361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.320787 (E_RNA) where: Base-Base interactions energy: -256.552 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.294 local terms energy: -133.475544 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.721 (S_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: 87 Temperature: 1.000000 Total energy: -380.622254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.622254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.770483 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.063 local terms energy: -122.314869 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -362.039262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.039262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.777672 (E_RNA) where: Base-Base interactions energy: -239.192 where: short stacking energy: -116.312 Base-Backbone interact. energy: -0.092 local terms energy: -123.493577 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -34.951 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: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -371.016718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.016718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.368399 (E_RNA) where: Base-Base interactions energy: -247.629 where: short stacking energy: -125.931 Base-Backbone interact. energy: -0.025 local terms energy: -124.714065 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -355.049564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.049564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.476355 (E_RNA) where: Base-Base interactions energy: -233.982 where: short stacking energy: -115.143 Base-Backbone interact. energy: -0.187 local terms energy: -121.308127 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -36.235 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -352.525857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.525857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.831028 (E_RNA) where: Base-Base interactions energy: -235.829 where: short stacking energy: -108.619 Base-Backbone interact. energy: -0.522 local terms energy: -117.480403 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 1.305 (S_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: 87 Temperature: 1.250000 Total energy: -335.422600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.422600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.678694 (E_RNA) where: Base-Base interactions energy: -219.362 where: short stacking energy: -100.863 Base-Backbone interact. energy: 0.548 local terms energy: -116.864600 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -337.288330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.288330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.520141 (E_RNA) where: Base-Base interactions energy: -225.372 where: short stacking energy: -104.354 Base-Backbone interact. energy: -0.325 local terms energy: -111.822509 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -297.460491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.460491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.159238 (E_RNA) where: Base-Base interactions energy: -206.015 where: short stacking energy: -98.804 Base-Backbone interact. energy: 2.778 local terms energy: -94.922171 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -398.316121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.316121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.195040 (E_RNA) where: Base-Base interactions energy: -261.929 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.634 local terms energy: -136.632076 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.879 (S_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: 88 Temperature: 0.950000 Total energy: -380.416336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.416336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.029832 (E_RNA) where: Base-Base interactions energy: -247.206 where: short stacking energy: -126.071 Base-Backbone interact. energy: -0.206 local terms energy: -133.617890 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -385.155888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.155888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.016223 (E_RNA) where: Base-Base interactions energy: -257.968 where: short stacking energy: -128.405 Base-Backbone interact. energy: 0.008 local terms energy: -128.055324 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -369.037178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.037178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.294241 (E_RNA) where: Base-Base interactions energy: -245.259 where: short stacking energy: -122.453 Base-Backbone interact. energy: -0.334 local terms energy: -124.701012 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -364.979436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.979436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.561051 (E_RNA) where: Base-Base interactions energy: -239.819 where: short stacking energy: -115.198 Base-Backbone interact. energy: -0.432 local terms energy: -125.309882 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -348.379365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.379365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.806676 (E_RNA) where: Base-Base interactions energy: -233.382 where: short stacking energy: -112.502 Base-Backbone interact. energy: -0.916 local terms energy: -115.508321 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -349.858809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.858809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.650755 (E_RNA) where: Base-Base interactions energy: -223.405 where: short stacking energy: -108.187 Base-Backbone interact. energy: -0.385 local terms energy: -127.860638 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -326.054598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.054598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.465634 (E_RNA) where: Base-Base interactions energy: -228.784 where: short stacking energy: -108.700 Base-Backbone interact. energy: -0.034 local terms energy: -98.647490 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -337.471745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.471745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.982602 (E_RNA) where: Base-Base interactions energy: -233.166 where: short stacking energy: -115.505 Base-Backbone interact. energy: -0.264 local terms energy: -104.552762 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -344.621541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.621541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.457227 (E_RNA) where: Base-Base interactions energy: -236.718 where: short stacking energy: -109.820 Base-Backbone interact. energy: -0.203 local terms energy: -109.535612 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -399.153527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.153527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.084920 (E_RNA) where: Base-Base interactions energy: -263.051 where: short stacking energy: -132.726 Base-Backbone interact. energy: -0.988 local terms energy: -136.045676 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -380.383783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.458763 (E_RNA) where: Base-Base interactions energy: -258.202 where: short stacking energy: -122.143 Base-Backbone interact. energy: -0.057 local terms energy: -122.199559 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -379.574601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.574601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.284997 (E_RNA) where: Base-Base interactions energy: -247.195 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.018 local terms energy: -133.071157 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -367.733917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.733917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.706278 (E_RNA) where: Base-Base interactions energy: -233.409 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.135 local terms energy: -136.161701 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 1.972 (S_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: 89 Temperature: 1.100000 Total energy: -360.202640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.202640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.591470 (E_RNA) where: Base-Base interactions energy: -248.217 where: short stacking energy: -117.178 Base-Backbone interact. energy: -0.468 local terms energy: -111.906501 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -359.388801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.388801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.921920 (E_RNA) where: Base-Base interactions energy: -244.301 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.117 local terms energy: -116.504224 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -349.019042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.019042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.808097 (E_RNA) where: Base-Base interactions energy: -234.699 where: short stacking energy: -111.777 Base-Backbone interact. energy: 2.652 local terms energy: -117.761070 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.789 (S_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: 89 Temperature: 1.250000 Total energy: -334.978465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.978465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.890592 (E_RNA) where: Base-Base interactions energy: -224.805 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.506 local terms energy: -110.579240 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -320.581846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.581846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.315383 (E_RNA) where: Base-Base interactions energy: -219.856 where: short stacking energy: -104.573 Base-Backbone interact. energy: -0.140 local terms energy: -102.319206 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -318.631206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.631206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.365955 (E_RNA) where: Base-Base interactions energy: -210.419 where: short stacking energy: -96.745 Base-Backbone interact. energy: -0.226 local terms energy: -110.720960 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -391.944515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.944515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.068582 (E_RNA) where: Base-Base interactions energy: -263.741 where: short stacking energy: -128.830 Base-Backbone interact. energy: -0.003 local terms energy: -128.324771 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -395.054645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.054645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.455360 (E_RNA) where: Base-Base interactions energy: -265.578 where: short stacking energy: -140.453 Base-Backbone interact. energy: -1.697 local terms energy: -129.180509 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -398.809202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.809202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.055125 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -122.107 Base-Backbone interact. energy: -0.221 local terms energy: -139.604706 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -38.927 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: 90 Temperature: 1.050000 Total energy: -377.760660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.760660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.499805 (E_RNA) where: Base-Base interactions energy: -250.838 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.544 local terms energy: -127.117999 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -362.689400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.689400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.668269 (E_RNA) where: Base-Base interactions energy: -240.363 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.001 local terms energy: -124.304374 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 1.979 (S_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: 90 Temperature: 1.150000 Total energy: -349.804017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.804017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.515343 (E_RNA) where: Base-Base interactions energy: -231.048 where: short stacking energy: -111.137 Base-Backbone interact. energy: -0.152 local terms energy: -120.315740 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -342.251750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.251750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.527235 (E_RNA) where: Base-Base interactions energy: -225.558 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.160 local terms energy: -117.809264 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -337.986715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.986715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.935188 (E_RNA) where: Base-Base interactions energy: -228.882 where: short stacking energy: -115.282 Base-Backbone interact. energy: -0.096 local terms energy: -112.957444 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -342.823000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.823000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.194397 (E_RNA) where: Base-Base interactions energy: -237.771 where: short stacking energy: -113.018 Base-Backbone interact. energy: -0.184 local terms energy: -105.239034 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -34.539 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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -326.678362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.678362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.707046 (E_RNA) where: Base-Base interactions energy: -212.753 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.584 local terms energy: -114.369792 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -401.074658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.074658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.136785 (E_RNA) where: Base-Base interactions energy: -272.978 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.826 local terms energy: -127.333137 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -384.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.872312 (E_RNA) where: Base-Base interactions energy: -255.841 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.527 local terms energy: -129.504222 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -379.403747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.403747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.463911 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.086 local terms energy: -131.965285 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -374.966090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.966090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.132001 (E_RNA) where: Base-Base interactions energy: -245.238 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.816 local terms energy: -130.077372 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -356.280004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.280004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.238376 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -115.788 Base-Backbone interact. energy: 1.593 local terms energy: -120.726061 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -31.831 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -362.338287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.338287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.127872 (E_RNA) where: Base-Base interactions energy: -240.275 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.725 local terms energy: -122.127624 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -362.428383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.428383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.042863 (E_RNA) where: Base-Base interactions energy: -239.658 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.028 local terms energy: -123.356925 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -352.387523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.387523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.913990 (E_RNA) where: Base-Base interactions energy: -230.915 where: short stacking energy: -113.966 Base-Backbone interact. energy: 1.188 local terms energy: -124.187461 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -339.761350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.761350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.103883 (E_RNA) where: Base-Base interactions energy: -227.334 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.017 local terms energy: -112.752349 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -330.037394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.037394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.018035 (E_RNA) where: Base-Base interactions energy: -214.481 where: short stacking energy: -97.964 Base-Backbone interact. energy: -1.230 local terms energy: -115.306997 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -391.991406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.991406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.141439 (E_RNA) where: Base-Base interactions energy: -259.054 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.066 local terms energy: -134.021533 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -389.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.280999 (E_RNA) where: Base-Base interactions energy: -260.478 where: short stacking energy: -127.235 Base-Backbone interact. energy: -0.888 local terms energy: -127.914930 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -380.851101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.851101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244794 (E_RNA) where: Base-Base interactions energy: -251.345 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.002 local terms energy: -129.897717 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -378.671787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.671787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.900647 (E_RNA) where: Base-Base interactions energy: -263.157 where: short stacking energy: -122.847 Base-Backbone interact. energy: -0.123 local terms energy: -115.621479 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -354.341361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.341361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.208363 (E_RNA) where: Base-Base interactions energy: -230.364 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.391 local terms energy: -124.453593 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -350.399641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.399641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.083991 (E_RNA) where: Base-Base interactions energy: -235.896 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.113 local terms energy: -115.074902 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -357.657007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.657007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.957189 (E_RNA) where: Base-Base interactions energy: -235.883 where: short stacking energy: -118.785 Base-Backbone interact. energy: -0.136 local terms energy: -122.938490 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 1.300 (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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -336.970221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.970221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.439198 (E_RNA) where: Base-Base interactions energy: -228.743 where: short stacking energy: -111.993 Base-Backbone interact. energy: -0.316 local terms energy: -108.380398 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -338.233540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.233540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.866803 (E_RNA) where: Base-Base interactions energy: -236.281 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.015 local terms energy: -102.570683 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -333.421777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.421777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.550459 (E_RNA) where: Base-Base interactions energy: -227.090 where: short stacking energy: -104.327 Base-Backbone interact. energy: -0.131 local terms energy: -106.328881 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -394.826728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.826728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.058586 (E_RNA) where: Base-Base interactions energy: -263.309 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.928 local terms energy: -131.822142 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -384.637809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.637809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.185494 (E_RNA) where: Base-Base interactions energy: -257.191 where: short stacking energy: -122.665 Base-Backbone interact. energy: -0.004 local terms energy: -127.990560 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -372.830765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.830765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.380640 (E_RNA) where: Base-Base interactions energy: -245.576 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.093 local terms energy: -127.711051 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -368.974664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.974664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.361596 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.278 local terms energy: -126.875385 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -364.709886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.709886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.998849 (E_RNA) where: Base-Base interactions energy: -246.637 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.310 local terms energy: -118.051681 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -353.780761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.780761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.215000 (E_RNA) where: Base-Base interactions energy: -232.748 where: short stacking energy: -114.186 Base-Backbone interact. energy: -0.040 local terms energy: -121.426377 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -334.718267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.718267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.576695 (E_RNA) where: Base-Base interactions energy: -224.519 where: short stacking energy: -110.559 Base-Backbone interact. energy: -0.167 local terms energy: -111.890795 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -349.222129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.222129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.471949 (E_RNA) where: Base-Base interactions energy: -244.111 where: short stacking energy: -122.405 Base-Backbone interact. energy: -0.034 local terms energy: -105.327267 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -34.174 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -340.636842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.636842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.456172 (E_RNA) where: Base-Base interactions energy: -235.896 where: short stacking energy: -113.266 Base-Backbone interact. energy: -0.403 local terms energy: -106.157915 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. 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: -325.347638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.347638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.756784 (E_RNA) where: Base-Base interactions energy: -213.761 where: short stacking energy: -101.542 Base-Backbone interact. energy: -0.796 local terms energy: -113.199244 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -401.530258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.530258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.573985 (E_RNA) where: Base-Base interactions energy: -263.809 where: short stacking energy: -132.207 Base-Backbone interact. energy: -0.619 local terms energy: -138.146533 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 1.044 (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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -390.594646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.594646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.587041 (E_RNA) where: Base-Base interactions energy: -264.064 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.651 local terms energy: -126.871865 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.992 (S_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: -383.111660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.111660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.079238 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.674 local terms energy: -130.337228 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -355.915086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.915086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.578571 (E_RNA) where: Base-Base interactions energy: -226.955 where: short stacking energy: -111.692 Base-Backbone interact. energy: -1.510 local terms energy: -128.113984 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -378.394360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.394360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.159531 (E_RNA) where: Base-Base interactions energy: -247.213 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.001 local terms energy: -131.945766 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -355.609014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.609014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.170625 (E_RNA) where: Base-Base interactions energy: -232.664 where: short stacking energy: -120.446 Base-Backbone interact. energy: -0.054 local terms energy: -124.452594 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -340.454647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.454647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.878038 (E_RNA) where: Base-Base interactions energy: -229.808 where: short stacking energy: -114.613 Base-Backbone interact. energy: -0.290 local terms energy: -111.780186 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 1.423 (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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -349.375768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.375768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.372458 (E_RNA) where: Base-Base interactions energy: -236.551 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.884 local terms energy: -112.938367 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -345.520310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.520310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.677704 (E_RNA) where: Base-Base interactions energy: -227.580 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.026 local terms energy: -120.071517 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 2.157 (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: 94 Temperature: 1.350000 Total energy: -327.357122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.357122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.587768 (E_RNA) where: Base-Base interactions energy: -221.107 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.083 local terms energy: -107.397734 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -394.936022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.936022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.045667 (E_RNA) where: Base-Base interactions energy: -264.029 where: short stacking energy: -131.540 Base-Backbone interact. energy: -0.434 local terms energy: -131.583638 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -401.300417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.300417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.430244 (E_RNA) where: Base-Base interactions energy: -271.609 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.591 local terms energy: -129.230548 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -38.505 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -369.124598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.124598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.848151 (E_RNA) where: Base-Base interactions energy: -242.096 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.414 local terms energy: -127.338067 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -367.875982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.875982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.276077 (E_RNA) where: Base-Base interactions energy: -251.764 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.437 local terms energy: -117.075810 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -362.588425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.588425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.248953 (E_RNA) where: Base-Base interactions energy: -238.798 where: short stacking energy: -125.292 Base-Backbone interact. energy: -0.066 local terms energy: -124.384734 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -339.489493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.489493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.031096 (E_RNA) where: Base-Base interactions energy: -221.351 where: short stacking energy: -109.346 Base-Backbone interact. energy: -0.780 local terms energy: -118.900108 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -348.778397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.778397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.544762 (E_RNA) where: Base-Base interactions energy: -226.425 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.317 local terms energy: -122.802450 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -341.292853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.292853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.059206 (E_RNA) where: Base-Base interactions energy: -220.058 where: short stacking energy: -110.044 Base-Backbone interact. energy: -0.401 local terms energy: -121.600429 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -342.744434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.744434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.200931 (E_RNA) where: Base-Base interactions energy: -230.695 where: short stacking energy: -109.212 Base-Backbone interact. energy: 0.124 local terms energy: -113.630510 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -313.762613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.762613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.004361 (E_RNA) where: Base-Base interactions energy: -213.746 where: short stacking energy: -98.847 Base-Backbone interact. energy: -0.262 local terms energy: -102.996522 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 3.242 (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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -402.026085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.026085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.586814 (E_RNA) where: Base-Base interactions energy: -266.882 where: short stacking energy: -132.711 Base-Backbone interact. energy: 0.625 local terms energy: -137.329707 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -384.565743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.565743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.246365 (E_RNA) where: Base-Base interactions energy: -252.559 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.459 local terms energy: -132.228221 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -376.791901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.791901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.613012 (E_RNA) where: Base-Base interactions energy: -252.217 where: short stacking energy: -126.555 Base-Backbone interact. energy: -0.613 local terms energy: -125.782884 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 1.821 (S_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: 96 Temperature: 1.050000 Total energy: -369.087783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.087783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.367685 (E_RNA) where: Base-Base interactions energy: -243.970 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.032 local terms energy: -126.365398 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -358.572678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.572678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.840412 (E_RNA) where: Base-Base interactions energy: -234.318 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.284 local terms energy: -126.238255 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -361.051705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.051705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.018872 (E_RNA) where: Base-Base interactions energy: -232.901 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.003 local terms energy: -129.115015 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -361.365686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.365686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.522548 (E_RNA) where: Base-Base interactions energy: -247.187 where: short stacking energy: -122.751 Base-Backbone interact. energy: -0.011 local terms energy: -115.324604 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 1.157 (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: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -351.453786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.453786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.827077 (E_RNA) where: Base-Base interactions energy: -237.333 where: short stacking energy: -113.027 Base-Backbone interact. energy: 0.340 local terms energy: -115.833281 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 1.373 (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: 96 Temperature: 1.300000 Total energy: -333.648075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.648075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.806374 (E_RNA) where: Base-Base interactions energy: -235.343 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.008 local terms energy: -99.455552 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 1.158 (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: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -317.357742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.357742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.178175 (E_RNA) where: Base-Base interactions energy: -210.578 where: short stacking energy: -92.218 Base-Backbone interact. energy: -1.165 local terms energy: -106.435729 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -391.741597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.741597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.400152 (E_RNA) where: Base-Base interactions energy: -258.917 where: short stacking energy: -129.217 Base-Backbone interact. energy: -0.285 local terms energy: -133.198333 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -388.550103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.550103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.430132 (E_RNA) where: Base-Base interactions energy: -254.945 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.477 local terms energy: -134.008907 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -377.204117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.204117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.563654 (E_RNA) where: Base-Base interactions energy: -255.970 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.006 local terms energy: -122.588051 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 1.360 (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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -354.799956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.799956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.782655 (E_RNA) where: Base-Base interactions energy: -235.002 where: short stacking energy: -112.048 Base-Backbone interact. energy: -0.284 local terms energy: -120.496881 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.983 (S_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: 97 Temperature: 1.100000 Total energy: -365.718583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.718583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.591027 (E_RNA) where: Base-Base interactions energy: -234.991 where: short stacking energy: -112.158 Base-Backbone interact. energy: -0.249 local terms energy: -131.350370 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -352.037731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.037731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.216971 (E_RNA) where: Base-Base interactions energy: -236.070 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.070 local terms energy: -116.076610 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -354.540599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.540599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.349072 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.945 local terms energy: -115.613878 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -346.037767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.037767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.631220 (E_RNA) where: Base-Base interactions energy: -238.444 where: short stacking energy: -121.047 Base-Backbone interact. energy: -0.100 local terms energy: -109.087430 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -323.278040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.278040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.906953 (E_RNA) where: Base-Base interactions energy: -214.984 where: short stacking energy: -111.509 Base-Backbone interact. energy: 1.451 local terms energy: -116.373307 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -323.806905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.806905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.833531 (E_RNA) where: Base-Base interactions energy: -214.099 where: short stacking energy: -97.932 Base-Backbone interact. energy: -0.515 local terms energy: -111.219371 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 2.027 (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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -403.293714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.293714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.431234 (E_RNA) where: Base-Base interactions energy: -268.250 where: short stacking energy: -131.121 Base-Backbone interact. energy: -0.502 local terms energy: -134.678922 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -39.873 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -381.027216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.027216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.736583 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -129.799 Base-Backbone interact. energy: -0.049 local terms energy: -131.274465 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 2.709 (S_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: 98 Temperature: 1.000000 Total energy: -384.550889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.550889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.103174 (E_RNA) where: Base-Base interactions energy: -262.263 where: short stacking energy: -127.537 Base-Backbone interact. energy: -1.031 local terms energy: -121.808832 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -38.661 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: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -368.062321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.062321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.019199 (E_RNA) where: Base-Base interactions energy: -253.914 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.249 local terms energy: -114.856948 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -369.320083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.320083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.026561 (E_RNA) where: Base-Base interactions energy: -248.822 where: short stacking energy: -125.209 Base-Backbone interact. energy: -0.673 local terms energy: -121.531687 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 1.706 (S_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: 98 Temperature: 1.150000 Total energy: -345.001895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.001895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.691128 (E_RNA) where: Base-Base interactions energy: -231.459 where: short stacking energy: -108.722 Base-Backbone interact. energy: -0.914 local terms energy: -113.318239 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -346.356284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.356284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.169510 (E_RNA) where: Base-Base interactions energy: -237.899 where: short stacking energy: -109.837 Base-Backbone interact. energy: -0.003 local terms energy: -109.266848 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -339.645468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.645468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.582563 (E_RNA) where: Base-Base interactions energy: -222.321 where: short stacking energy: -112.897 Base-Backbone interact. energy: -0.443 local terms energy: -117.818412 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.937 (S_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: 98 Temperature: 1.300000 Total energy: -343.025543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.025543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.540881 (E_RNA) where: Base-Base interactions energy: -234.231 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.166 local terms energy: -109.143427 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -326.972924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.972924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.540719 (E_RNA) where: Base-Base interactions energy: -224.006 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.159 local terms energy: -104.376246 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -406.017615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.017615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.781481 (E_RNA) where: Base-Base interactions energy: -267.620 where: short stacking energy: -133.011 Base-Backbone interact. energy: -3.130 local terms energy: -136.031478 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -386.689305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.689305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.508779 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -127.116 Base-Backbone interact. energy: -0.299 local terms energy: -127.109350 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -381.367573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.367573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.790178 (E_RNA) where: Base-Base interactions energy: -257.871 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.906 local terms energy: -123.013633 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -378.308111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.308111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.934284 (E_RNA) where: Base-Base interactions energy: -251.704 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.711 local terms energy: -126.519328 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -383.341381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.341381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.611336 (E_RNA) where: Base-Base interactions energy: -261.231 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.022 local terms energy: -123.359036 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -360.661780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.661780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.978716 (E_RNA) where: Base-Base interactions energy: -245.661 where: short stacking energy: -114.303 Base-Backbone interact. energy: -0.043 local terms energy: -115.274751 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -33.787 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: 99 Temperature: 1.200000 Total energy: -347.794304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.794304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.902935 (E_RNA) where: Base-Base interactions energy: -237.709 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.149 local terms energy: -110.045027 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -30.567 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -343.037602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.037602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.711735 (E_RNA) where: Base-Base interactions energy: -236.601 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.009 local terms energy: -107.101921 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -316.274826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.274826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.837611 (E_RNA) where: Base-Base interactions energy: -203.116 where: short stacking energy: -96.416 Base-Backbone interact. energy: -0.895 local terms energy: -112.826255 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -324.138708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.138708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.117506 (E_RNA) where: Base-Base interactions energy: -222.439 where: short stacking energy: -101.554 Base-Backbone interact. energy: 2.123 local terms energy: -104.801746 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -396.698343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.698343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.601419 (E_RNA) where: Base-Base interactions energy: -264.865 where: short stacking energy: -134.815 Base-Backbone interact. energy: -0.163 local terms energy: -133.573412 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.903 (S_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: 100 Temperature: 0.950000 Total energy: -404.160969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.160969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.740262 (E_RNA) where: Base-Base interactions energy: -267.755 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.034 local terms energy: -136.951272 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -371.923263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.923263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.229016 (E_RNA) where: Base-Base interactions energy: -244.597 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.083 local terms energy: -127.548345 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -373.977652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.977652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.477362 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.356 local terms energy: -133.180208 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -363.166960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.166960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.457652 (E_RNA) where: Base-Base interactions energy: -250.095 where: short stacking energy: -123.325 Base-Backbone interact. energy: -0.280 local terms energy: -113.082275 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -352.444964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.444964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860003 (E_RNA) where: Base-Base interactions energy: -234.759 where: short stacking energy: -105.850 Base-Backbone interact. energy: -0.234 local terms energy: -117.866455 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -362.112930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.112930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.378833 (E_RNA) where: Base-Base interactions energy: -242.719 where: short stacking energy: -126.788 Base-Backbone interact. energy: -1.498 local terms energy: -120.161343 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 2.266 (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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -342.297570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.297570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.182085 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.637 local terms energy: -113.551931 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -317.947115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.947115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.389633 (E_RNA) where: Base-Base interactions energy: -224.530 where: short stacking energy: -107.107 Base-Backbone interact. energy: -0.495 local terms energy: -93.364815 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -323.493466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.493466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.192236 (E_RNA) where: Base-Base interactions energy: -216.053 where: short stacking energy: -109.534 Base-Backbone interact. energy: 1.002 local terms energy: -109.141101 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -399.826962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.826962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.670098 (E_RNA) where: Base-Base interactions energy: -259.456 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.013 local terms energy: -141.200682 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.843 (S_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: 101 Temperature: 0.950000 Total energy: -389.454511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.454511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.666146 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.226 local terms energy: -131.139670 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -387.822395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.822395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.247622 (E_RNA) where: Base-Base interactions energy: -255.174 where: short stacking energy: -123.799 Base-Backbone interact. energy: -3.415 local terms energy: -130.659035 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -366.210578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.210578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.992221 (E_RNA) where: Base-Base interactions energy: -245.125 where: short stacking energy: -128.169 Base-Backbone interact. energy: -0.822 local terms energy: -121.046033 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -359.796143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.247799 (E_RNA) where: Base-Base interactions energy: -245.933 where: short stacking energy: -121.830 Base-Backbone interact. energy: -0.952 local terms energy: -115.362718 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 2.452 (S_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: 101 Temperature: 1.150000 Total energy: -354.384216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.384216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.877468 (E_RNA) where: Base-Base interactions energy: -241.847 where: short stacking energy: -112.860 Base-Backbone interact. energy: 0.130 local terms energy: -113.160824 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -348.346061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.346061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.289174 (E_RNA) where: Base-Base interactions energy: -237.400 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.711 local terms energy: -113.177392 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -351.446167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.446167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.545908 (E_RNA) where: Base-Base interactions energy: -228.719 where: short stacking energy: -117.203 Base-Backbone interact. energy: -1.217 local terms energy: -122.609761 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -327.235140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.235140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.391697 (E_RNA) where: Base-Base interactions energy: -215.993 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.101 local terms energy: -112.298089 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 1.157 (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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -328.461923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.461923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.870550 (E_RNA) where: Base-Base interactions energy: -226.235 where: short stacking energy: -101.780 Base-Backbone interact. energy: 0.464 local terms energy: -105.098722 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -392.983825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.983825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.034606 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.859 local terms energy: -132.950513 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 2.051 (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: 102 Temperature: 0.950000 Total energy: -385.108564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.108564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.781337 (E_RNA) where: Base-Base interactions energy: -264.393 where: short stacking energy: -128.297 Base-Backbone interact. energy: -0.035 local terms energy: -121.354261 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -392.255301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.255301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.830158 (E_RNA) where: Base-Base interactions energy: -254.004 where: short stacking energy: -132.025 Base-Backbone interact. energy: -0.280 local terms energy: -139.546036 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -370.059848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.059848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.974942 (E_RNA) where: Base-Base interactions energy: -247.691 where: short stacking energy: -119.512 Base-Backbone interact. energy: 0.238 local terms energy: -123.522203 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -362.073766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.073766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.608150 (E_RNA) where: Base-Base interactions energy: -246.591 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.219 local terms energy: -115.798654 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -363.860205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.860205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.257381 (E_RNA) where: Base-Base interactions energy: -244.707 where: short stacking energy: -124.678 Base-Backbone interact. energy: -0.205 local terms energy: -120.345141 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -349.694985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.694985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.032160 (E_RNA) where: Base-Base interactions energy: -229.608 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.567 local terms energy: -120.857352 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -349.079286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.079286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.507130 (E_RNA) where: Base-Base interactions energy: -238.306 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.028 local terms energy: -112.173793 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -323.969199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.969199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.242166 (E_RNA) where: Base-Base interactions energy: -220.458 where: short stacking energy: -102.894 Base-Backbone interact. energy: -0.602 local terms energy: -104.182539 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -323.427980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.427980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.343416 (E_RNA) where: Base-Base interactions energy: -215.178 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.778 local terms energy: -108.387925 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -395.600294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.600294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.893556 (E_RNA) where: Base-Base interactions energy: -266.036 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.604 local terms energy: -131.253391 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -399.238091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.238091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.626262 (E_RNA) where: Base-Base interactions energy: -264.812 where: short stacking energy: -129.454 Base-Backbone interact. energy: -2.873 local terms energy: -132.940609 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -385.277178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.277178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.267746 (E_RNA) where: Base-Base interactions energy: -254.585 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.603 local terms energy: -131.079431 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -369.677761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.677761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.799192 (E_RNA) where: Base-Base interactions energy: -249.114 where: short stacking energy: -119.038 Base-Backbone interact. energy: 0.291 local terms energy: -120.975877 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -32.654 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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -368.404114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.404114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.802532 (E_RNA) where: Base-Base interactions energy: -248.123 where: short stacking energy: -125.776 Base-Backbone interact. energy: 1.298 local terms energy: -121.977089 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -363.640052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.640052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.670668 (E_RNA) where: Base-Base interactions energy: -250.753 where: short stacking energy: -122.539 Base-Backbone interact. energy: -0.821 local terms energy: -113.096613 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -344.131408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.131408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.557579 (E_RNA) where: Base-Base interactions energy: -229.723 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.629 local terms energy: -114.205300 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -29.486 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -341.441935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.441935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.500234 (E_RNA) where: Base-Base interactions energy: -228.262 where: short stacking energy: -110.061 Base-Backbone interact. energy: -0.683 local terms energy: -116.555722 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 4.058 (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: 103 Temperature: 1.300000 Total energy: -328.023305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.023305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.102823 (E_RNA) where: Base-Base interactions energy: -229.414 where: short stacking energy: -115.645 Base-Backbone interact. energy: -0.359 local terms energy: -99.329227 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -318.177559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.177559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.443756 (E_RNA) where: Base-Base interactions energy: -222.787 where: short stacking energy: -109.246 Base-Backbone interact. energy: 0.184 local terms energy: -95.840269 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -27.681 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -399.689829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.689829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.807421 (E_RNA) where: Base-Base interactions energy: -263.262 where: short stacking energy: -131.380 Base-Backbone interact. energy: -0.246 local terms energy: -137.299078 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.118 (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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -392.581082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.581082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.676690 (E_RNA) where: Base-Base interactions energy: -258.591 where: short stacking energy: -129.353 Base-Backbone interact. energy: -0.057 local terms energy: -135.028207 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 1.096 (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: 104 Temperature: 1.000000 Total energy: -383.322643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.322643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.677964 (E_RNA) where: Base-Base interactions energy: -253.617 where: short stacking energy: -132.635 Base-Backbone interact. energy: -0.005 local terms energy: -130.056334 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -362.736043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.736043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.949027 (E_RNA) where: Base-Base interactions energy: -243.952 where: short stacking energy: -114.624 Base-Backbone interact. energy: -0.359 local terms energy: -118.638491 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -354.241423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.241423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.534974 (E_RNA) where: Base-Base interactions energy: -235.897 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.043 local terms energy: -120.594947 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -352.640576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.640576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.463740 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.018 local terms energy: -108.803034 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. 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: -345.717443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.717443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.147269 (E_RNA) where: Base-Base interactions energy: -226.413 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.070 local terms energy: -121.663913 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -334.539396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.539396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.864940 (E_RNA) where: Base-Base interactions energy: -226.752 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.020 local terms energy: -108.092882 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -339.352628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.352628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.100653 (E_RNA) where: Base-Base interactions energy: -241.161 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.338 local terms energy: -98.602308 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -318.934921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.934921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.684812 (E_RNA) where: Base-Base interactions energy: -219.675 where: short stacking energy: -105.119 Base-Backbone interact. energy: -0.721 local terms energy: -99.288701 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. 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: -391.052966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.052966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.038225 (E_RNA) where: Base-Base interactions energy: -261.584 where: short stacking energy: -124.626 Base-Backbone interact. energy: -0.103 local terms energy: -130.351375 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -385.462653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.462653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.295391 (E_RNA) where: Base-Base interactions energy: -248.514 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.016 local terms energy: -137.764624 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -386.994145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.181607 (E_RNA) where: Base-Base interactions energy: -250.666 where: short stacking energy: -135.992 Base-Backbone interact. energy: -0.013 local terms energy: -138.503373 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -375.540546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.540546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.840052 (E_RNA) where: Base-Base interactions energy: -250.738 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.002 local terms energy: -125.100884 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -37.484 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: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -363.611912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.611912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.440783 (E_RNA) where: Base-Base interactions energy: -250.132 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.695 local terms energy: -113.613478 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -357.388591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.388591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.013193 (E_RNA) where: Base-Base interactions energy: -234.023 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.146 local terms energy: -123.844028 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -358.310541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.310541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.900679 (E_RNA) where: Base-Base interactions energy: -235.882 where: short stacking energy: -116.816 Base-Backbone interact. energy: -1.175 local terms energy: -122.843419 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 1.590 (S_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: 105 Temperature: 1.250000 Total energy: -334.282719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.282719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.784620 (E_RNA) where: Base-Base interactions energy: -232.201 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.016 local terms energy: -102.567524 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -330.824278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.824278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.900252 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -104.935 Base-Backbone interact. energy: 0.282 local terms energy: -104.708892 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 3.076 (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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -315.935213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.935213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.135246 (E_RNA) where: Base-Base interactions energy: -202.092 where: short stacking energy: -97.142 Base-Backbone interact. energy: -0.318 local terms energy: -115.725568 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -391.523384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.523384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.603577 (E_RNA) where: Base-Base interactions energy: -263.282 where: short stacking energy: -123.570 Base-Backbone interact. energy: -0.026 local terms energy: -128.295595 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -378.447564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.447564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.117921 (E_RNA) where: Base-Base interactions energy: -256.745 where: short stacking energy: -125.645 Base-Backbone interact. energy: -0.077 local terms energy: -122.295675 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -378.187651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.187651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.778576 (E_RNA) where: Base-Base interactions energy: -250.318 where: short stacking energy: -129.655 Base-Backbone interact. energy: -0.363 local terms energy: -129.097091 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -379.703590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.703590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.082530 (E_RNA) where: Base-Base interactions energy: -260.408 where: short stacking energy: -118.380 Base-Backbone interact. energy: -0.632 local terms energy: -119.042947 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -32.456 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -370.327260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.327260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.704953 (E_RNA) where: Base-Base interactions energy: -246.066 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.011 local terms energy: -124.628460 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -343.847574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.847574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.703711 (E_RNA) where: Base-Base interactions energy: -236.805 where: short stacking energy: -104.865 Base-Backbone interact. energy: 0.331 local terms energy: -110.229258 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -352.465606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.465606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226499 (E_RNA) where: Base-Base interactions energy: -234.497 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.080 local terms energy: -118.648929 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -34.536 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: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -358.732737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.732737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.116122 (E_RNA) where: Base-Base interactions energy: -238.993 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.473 local terms energy: -120.650257 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -341.770845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.770845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.916932 (E_RNA) where: Base-Base interactions energy: -238.928 where: short stacking energy: -116.168 Base-Backbone interact. energy: -0.613 local terms energy: -102.375628 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -34.493 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -330.786173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.786173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.775997 (E_RNA) where: Base-Base interactions energy: -223.136 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.072 local terms energy: -108.568288 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -404.459795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.459795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.726470 (E_RNA) where: Base-Base interactions energy: -272.107 where: short stacking energy: -134.692 Base-Backbone interact. energy: 0.099 local terms energy: -132.718554 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -381.138666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.138666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.357603 (E_RNA) where: Base-Base interactions energy: -249.540 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.656 local terms energy: -131.161166 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -370.698208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.698208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.047219 (E_RNA) where: Base-Base interactions energy: -253.598 where: short stacking energy: -123.449 Base-Backbone interact. energy: -0.956 local terms energy: -116.493190 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -30.049 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -370.069597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.069597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.623322 (E_RNA) where: Base-Base interactions energy: -237.559 where: short stacking energy: -117.939 Base-Backbone interact. energy: -2.060 local terms energy: -132.004532 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -362.935682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.935682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.316731 (E_RNA) where: Base-Base interactions energy: -248.355 where: short stacking energy: -119.932 Base-Backbone interact. energy: 0.154 local terms energy: -115.116030 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -365.542731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.542731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.075376 (E_RNA) where: Base-Base interactions energy: -250.161 where: short stacking energy: -119.603 Base-Backbone interact. energy: -0.703 local terms energy: -115.211045 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -348.022296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.022296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.964940 (E_RNA) where: Base-Base interactions energy: -228.887 where: short stacking energy: -112.819 Base-Backbone interact. energy: -0.415 local terms energy: -119.662971 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -336.165513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.165513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.088518 (E_RNA) where: Base-Base interactions energy: -232.568 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.005 local terms energy: -104.516160 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -340.923620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.923620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.345388 (E_RNA) where: Base-Base interactions energy: -233.801 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.098 local terms energy: -107.446154 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -291.265154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.265154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.407135 (E_RNA) where: Base-Base interactions energy: -200.148 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.557 local terms energy: -91.702788 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -396.283313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.283313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.344346 (E_RNA) where: Base-Base interactions energy: -259.801 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.978 local terms energy: -135.565134 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -388.453322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.453322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.505538 (E_RNA) where: Base-Base interactions energy: -266.557 where: short stacking energy: -135.415 Base-Backbone interact. energy: 0.469 local terms energy: -123.417772 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -383.101032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.101032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.368364 (E_RNA) where: Base-Base interactions energy: -255.582 where: short stacking energy: -129.387 Base-Backbone interact. energy: -0.160 local terms energy: -127.626182 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -375.747137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.747137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.299336 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.680 local terms energy: -126.890774 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -38.129 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -356.375507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.375507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.464303 (E_RNA) where: Base-Base interactions energy: -239.437 where: short stacking energy: -113.709 Base-Backbone interact. energy: -1.223 local terms energy: -117.804615 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 2.089 (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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -362.090017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.090017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.630438 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.629 local terms energy: -126.947164 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -346.917113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.917113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.798137 (E_RNA) where: Base-Base interactions energy: -231.392 where: short stacking energy: -119.511 Base-Backbone interact. energy: -0.303 local terms energy: -116.102597 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -341.526259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.526259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.904125 (E_RNA) where: Base-Base interactions energy: -227.693 where: short stacking energy: -108.710 Base-Backbone interact. energy: -0.790 local terms energy: -113.421628 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -28.832 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -329.471337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.471337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.744658 (E_RNA) where: Base-Base interactions energy: -216.060 where: short stacking energy: -111.492 Base-Backbone interact. energy: -0.753 local terms energy: -113.931260 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -243.629725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.629725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.839213 (E_RNA) where: Base-Base interactions energy: -153.010 where: short stacking energy: -71.774 Base-Backbone interact. energy: -0.158 local terms energy: -97.670521 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 7.209 (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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -392.154147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.154147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.523534 (E_RNA) where: Base-Base interactions energy: -263.279 where: short stacking energy: -121.711 Base-Backbone interact. energy: -0.321 local terms energy: -128.923124 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -381.287603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.287603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.115765 (E_RNA) where: Base-Base interactions energy: -251.506 where: short stacking energy: -117.464 Base-Backbone interact. energy: -2.396 local terms energy: -128.213474 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -380.117237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.117237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.928889 (E_RNA) where: Base-Base interactions energy: -262.890 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.013 local terms energy: -118.025914 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -359.122546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.122546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.762472 (E_RNA) where: Base-Base interactions energy: -240.488 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.475 local terms energy: -118.799650 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -364.737756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.737756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.343980 (E_RNA) where: Base-Base interactions energy: -245.921 where: short stacking energy: -117.485 Base-Backbone interact. energy: 0.820 local terms energy: -120.243345 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -352.187445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.187445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.642732 (E_RNA) where: Base-Base interactions energy: -243.159 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.377 local terms energy: -109.106711 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -342.730738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.730738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.680069 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -109.374 Base-Backbone interact. energy: -0.337 local terms energy: -118.484073 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -329.183630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.183630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.563882 (E_RNA) where: Base-Base interactions energy: -217.218 where: short stacking energy: -104.635 Base-Backbone interact. energy: -0.096 local terms energy: -113.250524 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 1.380 (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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -323.005272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.005272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.288506 (E_RNA) where: Base-Base interactions energy: -223.519 where: short stacking energy: -99.448 Base-Backbone interact. energy: 0.562 local terms energy: -101.331914 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -252.119249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.119249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.893494 (E_RNA) where: Base-Base interactions energy: -168.254 where: short stacking energy: -73.254 Base-Backbone interact. energy: 0.434 local terms energy: -86.074163 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -404.958258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.958258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.232008 (E_RNA) where: Base-Base interactions energy: -268.260 where: short stacking energy: -131.002 Base-Backbone interact. energy: -0.012 local terms energy: -136.960189 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -385.553410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.553410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.972617 (E_RNA) where: Base-Base interactions energy: -254.999 where: short stacking energy: -127.348 Base-Backbone interact. energy: -1.308 local terms energy: -130.665726 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 1.419 (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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -381.175842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.175842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.698621 (E_RNA) where: Base-Base interactions energy: -256.225 where: short stacking energy: -131.313 Base-Backbone interact. energy: -0.075 local terms energy: -125.398347 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -380.404162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.404162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.714529 (E_RNA) where: Base-Base interactions energy: -259.684 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.334 local terms energy: -120.697159 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -379.404977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.404977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.223666 (E_RNA) where: Base-Base interactions energy: -258.019 where: short stacking energy: -128.126 Base-Backbone interact. energy: -0.100 local terms energy: -123.104327 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 1.819 (S_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: 110 Temperature: 1.150000 Total energy: -352.487246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.487246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.839523 (E_RNA) where: Base-Base interactions energy: -233.922 where: short stacking energy: -114.582 Base-Backbone interact. energy: 0.054 local terms energy: -118.971473 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -367.608995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.608995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.887514 (E_RNA) where: Base-Base interactions energy: -241.282 where: short stacking energy: -127.311 Base-Backbone interact. energy: -0.664 local terms energy: -125.942027 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -38.451 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -340.503187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.503187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.834291 (E_RNA) where: Base-Base interactions energy: -226.995 where: short stacking energy: -107.718 Base-Backbone interact. energy: 0.037 local terms energy: -114.876327 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 1.331 (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: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -328.366275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.366275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.154865 (E_RNA) where: Base-Base interactions energy: -223.686 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.282 local terms energy: -105.185883 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -314.293287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.293287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.334035 (E_RNA) where: Base-Base interactions energy: -216.259 where: short stacking energy: -102.180 Base-Backbone interact. energy: -0.059 local terms energy: -99.015724 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -400.301937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.301937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.345903 (E_RNA) where: Base-Base interactions energy: -262.304 where: short stacking energy: -131.662 Base-Backbone interact. energy: 1.105 local terms energy: -140.147285 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -388.590117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.590117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.854880 (E_RNA) where: Base-Base interactions energy: -259.883 where: short stacking energy: -123.306 Base-Backbone interact. energy: -0.461 local terms energy: -128.511138 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -387.051568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.051568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.898029 (E_RNA) where: Base-Base interactions energy: -256.340 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.350 local terms energy: -131.207448 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -371.771012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.771012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.001909 (E_RNA) where: Base-Base interactions energy: -244.996 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.221 local terms energy: -130.785720 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 4.231 (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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -361.177383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.177383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.572208 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.169 local terms energy: -118.889005 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -356.871725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.871725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.135878 (E_RNA) where: Base-Base interactions energy: -250.598 where: short stacking energy: -118.371 Base-Backbone interact. energy: -0.477 local terms energy: -106.060543 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -34.654 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: 111 Temperature: 1.200000 Total energy: -349.435717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.435717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.618524 (E_RNA) where: Base-Base interactions energy: -237.232 where: short stacking energy: -112.631 Base-Backbone interact. energy: -0.212 local terms energy: -114.174782 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -325.172474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.172474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.770653 (E_RNA) where: Base-Base interactions energy: -221.248 where: short stacking energy: -95.999 Base-Backbone interact. energy: -0.957 local terms energy: -103.566228 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -27.201 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: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -321.269808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.269808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.041609 (E_RNA) where: Base-Base interactions energy: -219.046 where: short stacking energy: -100.030 Base-Backbone interact. energy: -0.096 local terms energy: -102.900001 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -330.237348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.237348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.703073 (E_RNA) where: Base-Base interactions energy: -214.508 where: short stacking energy: -112.253 Base-Backbone interact. energy: -0.004 local terms energy: -118.190907 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -396.084759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.084759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.207850 (E_RNA) where: Base-Base interactions energy: -268.763 where: short stacking energy: -118.336 Base-Backbone interact. energy: -0.343 local terms energy: -127.102281 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -387.552939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.667593 (E_RNA) where: Base-Base interactions energy: -259.381 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.217 local terms energy: -128.069372 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -35.709 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -383.379438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.572013 (E_RNA) where: Base-Base interactions energy: -248.103 where: short stacking energy: -125.237 Base-Backbone interact. energy: -0.334 local terms energy: -138.134524 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -376.295873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.295873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.295873 (E_RNA) where: Base-Base interactions energy: -248.787 where: short stacking energy: -116.584 Base-Backbone interact. energy: -0.043 local terms energy: -127.465790 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -367.316061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.316061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.382429 (E_RNA) where: Base-Base interactions energy: -251.387 where: short stacking energy: -129.267 Base-Backbone interact. energy: -1.155 local terms energy: -117.841101 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 3.066 (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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -363.250856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.250856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.921570 (E_RNA) where: Base-Base interactions energy: -253.825 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.621 local terms energy: -109.475588 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -336.106931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.106931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.712940 (E_RNA) where: Base-Base interactions energy: -226.481 where: short stacking energy: -106.344 Base-Backbone interact. energy: 0.878 local terms energy: -111.109358 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -321.992045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.992045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.560197 (E_RNA) where: Base-Base interactions energy: -229.381 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.334 local terms energy: -92.845643 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -329.051632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.051632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.404775 (E_RNA) where: Base-Base interactions energy: -228.762 where: short stacking energy: -104.681 Base-Backbone interact. energy: -0.173 local terms energy: -101.469875 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -313.959987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.039901 (E_RNA) where: Base-Base interactions energy: -208.161 where: short stacking energy: -88.732 Base-Backbone interact. energy: -0.560 local terms energy: -105.318213 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -28.926 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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -403.370291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.370291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.935683 (E_RNA) where: Base-Base interactions energy: -262.989 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.488 local terms energy: -141.458704 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 1.565 (S_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: 113 Temperature: 0.950000 Total energy: -388.066437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.066437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.212256 (E_RNA) where: Base-Base interactions energy: -262.011 where: short stacking energy: -121.467 Base-Backbone interact. energy: 0.391 local terms energy: -126.592573 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -386.642425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.642425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.069822 (E_RNA) where: Base-Base interactions energy: -262.030 where: short stacking energy: -130.362 Base-Backbone interact. energy: -0.588 local terms energy: -125.452292 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -371.687455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.687455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.512940 (E_RNA) where: Base-Base interactions energy: -255.197 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.016 local terms energy: -117.299942 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -371.131649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.131649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.392393 (E_RNA) where: Base-Base interactions energy: -251.104 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.443 local terms energy: -119.845040 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -357.437932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.437932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.342043 (E_RNA) where: Base-Base interactions energy: -236.284 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.022 local terms energy: -122.035966 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -334.858586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.858586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.955096 (E_RNA) where: Base-Base interactions energy: -226.910 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.006 local terms energy: -109.038858 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 1.097 (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: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -345.431380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.431380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.401362 (E_RNA) where: Base-Base interactions energy: -222.047 where: short stacking energy: -109.354 Base-Backbone interact. energy: -0.021 local terms energy: -125.332963 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -331.002756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.002756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.585883 (E_RNA) where: Base-Base interactions energy: -228.904 where: short stacking energy: -108.944 Base-Backbone interact. energy: -0.414 local terms energy: -102.268076 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -31.676 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -322.877289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.877289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.633176 (E_RNA) where: Base-Base interactions energy: -215.755 where: short stacking energy: -96.341 Base-Backbone interact. energy: -0.132 local terms energy: -107.746626 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.756 (S_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: 114 Temperature: 0.900000 Total energy: -392.152603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.152603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.242842 (E_RNA) where: Base-Base interactions energy: -269.346 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.252 local terms energy: -122.644468 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -36.173 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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -391.065696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.065696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.823845 (E_RNA) where: Base-Base interactions energy: -265.834 where: short stacking energy: -133.011 Base-Backbone interact. energy: -1.419 local terms energy: -124.571142 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -379.219948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.219948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.694849 (E_RNA) where: Base-Base interactions energy: -248.840 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.150 local terms energy: -130.704795 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -376.634386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.634386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.405878 (E_RNA) where: Base-Base interactions energy: -251.984 where: short stacking energy: -132.214 Base-Backbone interact. energy: -0.007 local terms energy: -126.413991 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 1.771 (S_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: 114 Temperature: 1.100000 Total energy: -356.481427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.481427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.125211 (E_RNA) where: Base-Base interactions energy: -234.135 where: short stacking energy: -118.796 Base-Backbone interact. energy: -0.222 local terms energy: -122.768105 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -35.678 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -352.293123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.293123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.686134 (E_RNA) where: Base-Base interactions energy: -236.904 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.593 local terms energy: -117.189903 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 2.393 (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: 114 Temperature: 1.200000 Total energy: -339.965301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.965301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.278606 (E_RNA) where: Base-Base interactions energy: -227.715 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.061 local terms energy: -113.502355 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -346.653544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.653544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.776908 (E_RNA) where: Base-Base interactions energy: -236.984 where: short stacking energy: -106.630 Base-Backbone interact. energy: -0.004 local terms energy: -109.789049 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -31.688 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: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -356.479427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.479427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.906934 (E_RNA) where: Base-Base interactions energy: -242.101 where: short stacking energy: -126.246 Base-Backbone interact. energy: -0.324 local terms energy: -115.482223 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -326.118864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.118864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.339738 (E_RNA) where: Base-Base interactions energy: -204.440 where: short stacking energy: -96.500 Base-Backbone interact. energy: 0.926 local terms energy: -122.826440 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -31.564 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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -383.384536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.384536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.542807 (E_RNA) where: Base-Base interactions energy: -252.458 where: short stacking energy: -121.720 Base-Backbone interact. energy: -0.326 local terms energy: -130.759024 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -392.917458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.917458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.173206 (E_RNA) where: Base-Base interactions energy: -266.011 where: short stacking energy: -133.634 Base-Backbone interact. energy: -0.042 local terms energy: -127.119970 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -38.094 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -386.876470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.876470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.073382 (E_RNA) where: Base-Base interactions energy: -257.532 where: short stacking energy: -131.175 Base-Backbone interact. energy: -0.511 local terms energy: -130.030764 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 1.197 (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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -375.888919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.888919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.184691 (E_RNA) where: Base-Base interactions energy: -255.458 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.124 local terms energy: -120.603336 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -361.342619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.342619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.036736 (E_RNA) where: Base-Base interactions energy: -244.273 where: short stacking energy: -119.968 Base-Backbone interact. energy: -2.585 local terms energy: -116.179131 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 1.694 (S_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: 115 Temperature: 1.150000 Total energy: -352.526131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.526131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.413964 (E_RNA) where: Base-Base interactions energy: -241.858 where: short stacking energy: -119.363 Base-Backbone interact. energy: -0.025 local terms energy: -111.531068 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.888 (S_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: 115 Temperature: 1.200000 Total energy: -339.873431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.873431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.416088 (E_RNA) where: Base-Base interactions energy: -223.322 where: short stacking energy: -106.634 Base-Backbone interact. energy: -0.789 local terms energy: -117.305227 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -348.946358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.946358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.036116 (E_RNA) where: Base-Base interactions energy: -233.180 where: short stacking energy: -114.479 Base-Backbone interact. energy: -1.045 local terms energy: -115.811552 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 1.090 (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: 115 Temperature: 1.300000 Total energy: -341.299247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.299247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.744270 (E_RNA) where: Base-Base interactions energy: -223.721 where: short stacking energy: -112.155 Base-Backbone interact. energy: -0.725 local terms energy: -118.298166 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -333.631918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.631918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.629506 (E_RNA) where: Base-Base interactions energy: -221.717 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.980 local terms energy: -112.931887 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -405.151764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.151764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.151764 (E_RNA) where: Base-Base interactions energy: -273.613 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.002 local terms energy: -131.536916 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 0.950000 Total energy: -393.826398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.826398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.622010 (E_RNA) where: Base-Base interactions energy: -264.588 where: short stacking energy: -131.051 Base-Backbone interact. energy: 0.052 local terms energy: -130.085178 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -373.728835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.728835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.884065 (E_RNA) where: Base-Base interactions energy: -253.398 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.029 local terms energy: -122.457414 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -373.372804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.372804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.854331 (E_RNA) where: Base-Base interactions energy: -252.923 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.022 local terms energy: -121.909451 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -356.434223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.434223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.730167 (E_RNA) where: Base-Base interactions energy: -232.698 where: short stacking energy: -106.823 Base-Backbone interact. energy: -0.364 local terms energy: -124.668306 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 1.296 (S_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: 116 Temperature: 1.150000 Total energy: -350.431573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.431573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.933236 (E_RNA) where: Base-Base interactions energy: -235.751 where: short stacking energy: -111.548 Base-Backbone interact. energy: -0.465 local terms energy: -114.716969 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -351.138129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.138129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.726054 (E_RNA) where: Base-Base interactions energy: -232.941 where: short stacking energy: -106.739 Base-Backbone interact. energy: -0.784 local terms energy: -119.000647 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -344.805538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.805538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.905946 (E_RNA) where: Base-Base interactions energy: -229.196 where: short stacking energy: -106.998 Base-Backbone interact. energy: -1.276 local terms energy: -115.433611 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -324.658316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.658316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.669607 (E_RNA) where: Base-Base interactions energy: -212.512 where: short stacking energy: -98.342 Base-Backbone interact. energy: -1.302 local terms energy: -112.855423 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 2.011 (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: 116 Temperature: 1.350000 Total energy: -322.827244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.827244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.209698 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.539 local terms energy: -100.139308 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -386.266123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.266123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.947858 (E_RNA) where: Base-Base interactions energy: -261.604 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.127 local terms energy: -125.216692 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -385.396229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.396229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.984910 (E_RNA) where: Base-Base interactions energy: -249.477 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.069 local terms energy: -136.438518 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -38.924 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -384.715992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.715992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.834575 (E_RNA) where: Base-Base interactions energy: -260.016 where: short stacking energy: -131.873 Base-Backbone interact. energy: 0.102 local terms energy: -126.920922 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -374.246298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.246298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.051769 (E_RNA) where: Base-Base interactions energy: -249.035 where: short stacking energy: -120.665 Base-Backbone interact. energy: -0.006 local terms energy: -126.011078 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -368.002349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.002349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.482048 (E_RNA) where: Base-Base interactions energy: -246.524 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.011 local terms energy: -121.947055 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -34.181 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: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -358.063066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.063066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.548724 (E_RNA) where: Base-Base interactions energy: -238.149 where: short stacking energy: -112.052 Base-Backbone interact. energy: -0.003 local terms energy: -120.396517 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -340.169197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.169197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.748017 (E_RNA) where: Base-Base interactions energy: -231.934 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.425 local terms energy: -111.389321 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -328.259804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.259804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.765362 (E_RNA) where: Base-Base interactions energy: -217.853 where: short stacking energy: -110.231 Base-Backbone interact. energy: 1.640 local terms energy: -112.552431 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -32.581 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: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -335.224641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.224641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.730012 (E_RNA) where: Base-Base interactions energy: -227.471 where: short stacking energy: -115.498 Base-Backbone interact. energy: -0.789 local terms energy: -107.470175 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -35.241 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -318.392619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.392619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.063840 (E_RNA) where: Base-Base interactions energy: -223.778 where: short stacking energy: -104.061 Base-Backbone interact. energy: -0.246 local terms energy: -96.039722 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -0.655 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -397.544448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.544448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.495769 (E_RNA) where: Base-Base interactions energy: -262.835 where: short stacking energy: -132.834 Base-Backbone interact. energy: -0.300 local terms energy: -135.361245 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -384.666611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.839247 (E_RNA) where: Base-Base interactions energy: -261.680 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.023 local terms energy: -123.135692 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -39.218 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: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -382.714537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.714537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.727035 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -124.630 Base-Backbone interact. energy: 1.177 local terms energy: -127.643898 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -385.823920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.823920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.271951 (E_RNA) where: Base-Base interactions energy: -260.217 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.015 local terms energy: -126.039616 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -357.659718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.659718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.992743 (E_RNA) where: Base-Base interactions energy: -239.213 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.383 local terms energy: -119.396036 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -356.903812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.903812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.965357 (E_RNA) where: Base-Base interactions energy: -244.136 where: short stacking energy: -110.084 Base-Backbone interact. energy: -0.040 local terms energy: -112.788985 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -342.619882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.619882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.705770 (E_RNA) where: Base-Base interactions energy: -223.045 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.224 local terms energy: -121.436468 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -336.779091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.779091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.856783 (E_RNA) where: Base-Base interactions energy: -219.033 where: short stacking energy: -103.079 Base-Backbone interact. energy: -0.135 local terms energy: -118.689492 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 1.078 (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: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -340.812747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.812747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.840240 (E_RNA) where: Base-Base interactions energy: -224.183 where: short stacking energy: -104.886 Base-Backbone interact. energy: 1.688 local terms energy: -119.344824 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 1.027 (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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -337.253209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.253209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.403621 (E_RNA) where: Base-Base interactions energy: -236.119 where: short stacking energy: -113.774 Base-Backbone interact. energy: -0.248 local terms energy: -102.036623 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 1.150 (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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -395.758573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.758573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.978200 (E_RNA) where: Base-Base interactions energy: -256.196 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.891 local terms energy: -138.891514 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -40.631 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -388.513247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.513247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.005701 (E_RNA) where: Base-Base interactions energy: -255.428 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.939 local terms energy: -132.638777 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -373.778946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.778946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.222937 (E_RNA) where: Base-Base interactions energy: -255.273 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.014 local terms energy: -118.936164 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -366.210147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.210147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.724646 (E_RNA) where: Base-Base interactions energy: -247.227 where: short stacking energy: -109.066 Base-Backbone interact. energy: 0.162 local terms energy: -119.659726 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -367.193557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.193557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.662673 (E_RNA) where: Base-Base interactions energy: -245.233 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.646 local terms energy: -121.783761 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -355.484394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.484394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.923388 (E_RNA) where: Base-Base interactions energy: -238.707 where: short stacking energy: -108.990 Base-Backbone interact. energy: -0.106 local terms energy: -117.109690 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -342.917975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.917975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.641379 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.808 local terms energy: -112.157326 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -331.350897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.350897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.665449 (E_RNA) where: Base-Base interactions energy: -220.339 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.618 local terms energy: -111.709271 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -330.581130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.581130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.777031 (E_RNA) where: Base-Base interactions energy: -223.130 where: short stacking energy: -101.173 Base-Backbone interact. energy: 1.203 local terms energy: -108.850318 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -35.099 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: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -326.790645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.790645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.890083 (E_RNA) where: Base-Base interactions energy: -226.150 where: short stacking energy: -112.266 Base-Backbone interact. energy: -0.265 local terms energy: -101.475522 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -397.352536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.352536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.309811 (E_RNA) where: Base-Base interactions energy: -265.329 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.091 local terms energy: -132.889714 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -386.341985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.341985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.432522 (E_RNA) where: Base-Base interactions energy: -252.436 where: short stacking energy: -129.222 Base-Backbone interact. energy: -0.589 local terms energy: -134.407293 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 1.091 (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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -374.195703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.195703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.621604 (E_RNA) where: Base-Base interactions energy: -247.170 where: short stacking energy: -116.239 Base-Backbone interact. energy: -0.587 local terms energy: -126.864698 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -35.250 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: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -354.652940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.652940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.966431 (E_RNA) where: Base-Base interactions energy: -237.341 where: short stacking energy: -108.631 Base-Backbone interact. energy: -0.218 local terms energy: -117.407470 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -353.780312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.780312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.060281 (E_RNA) where: Base-Base interactions energy: -237.790 where: short stacking energy: -114.731 Base-Backbone interact. energy: 0.483 local terms energy: -117.752576 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -347.515703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.515703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.298771 (E_RNA) where: Base-Base interactions energy: -231.303 where: short stacking energy: -107.441 Base-Backbone interact. energy: -0.039 local terms energy: -116.956268 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -342.862230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.862230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.871754 (E_RNA) where: Base-Base interactions energy: -226.309 where: short stacking energy: -110.741 Base-Backbone interact. energy: -0.385 local terms energy: -118.177985 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 2.010 (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: 120 Temperature: 1.250000 Total energy: -342.237775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.237775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.491602 (E_RNA) where: Base-Base interactions energy: -228.466 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.633 local terms energy: -114.393194 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 1.254 (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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -329.408885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.408885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.528811 (E_RNA) where: Base-Base interactions energy: -215.227 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.007 local terms energy: -115.294420 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -325.447365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.447365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.834462 (E_RNA) where: Base-Base interactions energy: -209.674 where: short stacking energy: -95.046 Base-Backbone interact. energy: -1.058 local terms energy: -115.102738 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -392.329048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.329048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.248418 (E_RNA) where: Base-Base interactions energy: -262.153 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.049 local terms energy: -131.045935 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -397.254676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.254676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.438314 (E_RNA) where: Base-Base interactions energy: -268.928 where: short stacking energy: -135.132 Base-Backbone interact. energy: -0.116 local terms energy: -128.394931 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -362.360797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.220450 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.168 local terms energy: -123.921939 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -380.891298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.891298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.588164 (E_RNA) where: Base-Base interactions energy: -256.310 where: short stacking energy: -132.335 Base-Backbone interact. energy: 0.026 local terms energy: -125.304223 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -365.105511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.105511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.434267 (E_RNA) where: Base-Base interactions energy: -239.762 where: short stacking energy: -122.112 Base-Backbone interact. energy: -0.771 local terms energy: -124.900456 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -355.190323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.190323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.331968 (E_RNA) where: Base-Base interactions energy: -238.711 where: short stacking energy: -112.580 Base-Backbone interact. energy: -0.013 local terms energy: -116.607422 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -352.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.385406 (E_RNA) where: Base-Base interactions energy: -239.026 where: short stacking energy: -120.293 Base-Backbone interact. energy: -0.048 local terms energy: -115.311480 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 1.684 (S_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: 121 Temperature: 1.250000 Total energy: -337.036502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.036502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.219502 (E_RNA) where: Base-Base interactions energy: -223.596 where: short stacking energy: -109.756 Base-Backbone interact. energy: -0.476 local terms energy: -113.147848 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -35.295 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -326.442421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.442421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.409532 (E_RNA) where: Base-Base interactions energy: -224.312 where: short stacking energy: -102.974 Base-Backbone interact. energy: -0.198 local terms energy: -102.899847 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 0.967 (S_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: 121 Temperature: 1.350000 Total energy: -333.584569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.584569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.082705 (E_RNA) where: Base-Base interactions energy: -219.555 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.773 local terms energy: -113.755102 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -398.324390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.324390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.646799 (E_RNA) where: Base-Base interactions energy: -259.505 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.504 local terms energy: -138.638570 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -389.792778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.792778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.816148 (E_RNA) where: Base-Base interactions energy: -262.289 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.121 local terms energy: -128.405820 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -383.423043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.423043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.465601 (E_RNA) where: Base-Base interactions energy: -252.239 where: short stacking energy: -121.773 Base-Backbone interact. energy: -0.002 local terms energy: -132.224268 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -375.532380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.532380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.341831 (E_RNA) where: Base-Base interactions energy: -245.486 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.003 local terms energy: -131.853049 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -368.773515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.773515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.253822 (E_RNA) where: Base-Base interactions energy: -244.444 where: short stacking energy: -118.071 Base-Backbone interact. energy: -0.301 local terms energy: -125.508578 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -346.551542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.551542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.072190 (E_RNA) where: Base-Base interactions energy: -224.804 where: short stacking energy: -102.535 Base-Backbone interact. energy: -0.037 local terms energy: -122.231283 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -347.812241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.812241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.775591 (E_RNA) where: Base-Base interactions energy: -243.323 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.330 local terms energy: -105.122598 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -342.240288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.240288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.622882 (E_RNA) where: Base-Base interactions energy: -229.143 where: short stacking energy: -104.729 Base-Backbone interact. energy: -0.325 local terms energy: -114.154466 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -322.787138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.787138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.185855 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.364 local terms energy: -101.589216 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 1.399 (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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -325.435646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.435646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.542320 (E_RNA) where: Base-Base interactions energy: -216.220 where: short stacking energy: -102.378 Base-Backbone interact. energy: -0.506 local terms energy: -110.816669 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 2.107 (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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -405.450670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.450670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.072702 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.034 local terms energy: -141.741795 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -388.719892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.719892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.912660 (E_RNA) where: Base-Base interactions energy: -268.076 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.002 local terms energy: -120.834575 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -389.845759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.845759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.351020 (E_RNA) where: Base-Base interactions energy: -260.704 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.297 local terms energy: -129.350291 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -41.451 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -371.316190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.316190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.753142 (E_RNA) where: Base-Base interactions energy: -238.184 where: short stacking energy: -117.333 Base-Backbone interact. energy: -0.333 local terms energy: -133.236528 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -367.471206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.471206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.385885 (E_RNA) where: Base-Base interactions energy: -236.424 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.205 local terms energy: -131.756623 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -379.949709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.949709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.410577 (E_RNA) where: Base-Base interactions energy: -250.537 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.007 local terms energy: -129.866767 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -40.363 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -339.039202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.039202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.469849 (E_RNA) where: Base-Base interactions energy: -218.823 where: short stacking energy: -105.059 Base-Backbone interact. energy: -0.314 local terms energy: -120.332367 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -32.282 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -344.873161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.873161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.567908 (E_RNA) where: Base-Base interactions energy: -235.342 where: short stacking energy: -108.829 Base-Backbone interact. energy: 0.482 local terms energy: -110.707363 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -331.390751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.390751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.177863 (E_RNA) where: Base-Base interactions energy: -229.088 where: short stacking energy: -110.504 Base-Backbone interact. energy: -0.106 local terms energy: -102.984118 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -329.255703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.255703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.817525 (E_RNA) where: Base-Base interactions energy: -227.743 where: short stacking energy: -109.451 Base-Backbone interact. energy: 0.141 local terms energy: -104.215662 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 2.562 (S_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: 124 Temperature: 0.900000 Total energy: -399.439937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.439937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.723331 (E_RNA) where: Base-Base interactions energy: -264.143 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.605 local terms energy: -134.975460 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -396.890960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.890960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.442223 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.301 local terms energy: -132.150075 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -41.646 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: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -381.440725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.440725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.899369 (E_RNA) where: Base-Base interactions energy: -257.793 where: short stacking energy: -132.706 Base-Backbone interact. energy: -0.003 local terms energy: -125.104034 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -370.242571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.242571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.657721 (E_RNA) where: Base-Base interactions energy: -246.048 where: short stacking energy: -121.715 Base-Backbone interact. energy: 0.376 local terms energy: -124.985697 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -36.026 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: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -366.118182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.118182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.569500 (E_RNA) where: Base-Base interactions energy: -252.687 where: short stacking energy: -117.538 Base-Backbone interact. energy: 0.058 local terms energy: -113.941019 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -368.076046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.076046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.522405 (E_RNA) where: Base-Base interactions energy: -246.512 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.007 local terms energy: -122.004282 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -341.252306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.252306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.701340 (E_RNA) where: Base-Base interactions energy: -230.607 where: short stacking energy: -110.546 Base-Backbone interact. energy: -0.685 local terms energy: -111.409162 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -337.393865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.703926 (E_RNA) where: Base-Base interactions energy: -217.988 where: short stacking energy: -107.091 Base-Backbone interact. energy: 2.654 local terms energy: -122.369931 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -36.755 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: 124 Temperature: 1.300000 Total energy: -319.249493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.249493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.565256 (E_RNA) where: Base-Base interactions energy: -211.100 where: short stacking energy: -105.125 Base-Backbone interact. energy: 2.324 local terms energy: -112.789266 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -331.201533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.201533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.393421 (E_RNA) where: Base-Base interactions energy: -218.750 where: short stacking energy: -99.611 Base-Backbone interact. energy: -0.494 local terms energy: -113.149333 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -399.378570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.378570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.177830 (E_RNA) where: Base-Base interactions energy: -265.133 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.055 local terms energy: -134.989540 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -39.019 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: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -383.617663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.617663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.077427 (E_RNA) where: Base-Base interactions energy: -255.981 where: short stacking energy: -124.449 Base-Backbone interact. energy: -0.289 local terms energy: -127.806989 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -36.289 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: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -377.780668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.780668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.276571 (E_RNA) where: Base-Base interactions energy: -262.801 where: short stacking energy: -130.353 Base-Backbone interact. energy: -0.026 local terms energy: -115.449300 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -376.696950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.696950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.197958 (E_RNA) where: Base-Base interactions energy: -252.504 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.001 local terms energy: -124.692426 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -358.439909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.439909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.205618 (E_RNA) where: Base-Base interactions energy: -238.796 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.001 local terms energy: -120.408225 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -360.073103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.073103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.156045 (E_RNA) where: Base-Base interactions energy: -245.277 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.072 local terms energy: -115.807493 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -358.602084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.602084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.930548 (E_RNA) where: Base-Base interactions energy: -240.808 where: short stacking energy: -119.197 Base-Backbone interact. energy: -0.116 local terms energy: -119.006818 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -348.175249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.175249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.649627 (E_RNA) where: Base-Base interactions energy: -232.530 where: short stacking energy: -119.288 Base-Backbone interact. energy: -0.008 local terms energy: -116.111551 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -320.281679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.281679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.257243 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -105.134 Base-Backbone interact. energy: -0.541 local terms energy: -100.019977 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -321.801367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.801367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.836345 (E_RNA) where: Base-Base interactions energy: -214.778 where: short stacking energy: -101.486 Base-Backbone interact. energy: -1.364 local terms energy: -106.694716 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 1.035 (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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -396.382087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.382087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.076326 (E_RNA) where: Base-Base interactions energy: -265.229 where: short stacking energy: -136.645 Base-Backbone interact. energy: -0.245 local terms energy: -131.602322 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. 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: -388.334081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.334081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.683442 (E_RNA) where: Base-Base interactions energy: -266.933 where: short stacking energy: -130.261 Base-Backbone interact. energy: 1.539 local terms energy: -123.288853 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -370.222459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.222459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.242471 (E_RNA) where: Base-Base interactions energy: -245.230 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.013 local terms energy: -127.000025 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -365.738359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.738359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.938859 (E_RNA) where: Base-Base interactions energy: -251.985 where: short stacking energy: -120.403 Base-Backbone interact. energy: 0.163 local terms energy: -114.116330 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -360.224568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.224568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.895402 (E_RNA) where: Base-Base interactions energy: -234.767 where: short stacking energy: -118.881 Base-Backbone interact. energy: -0.502 local terms energy: -125.626245 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -373.909583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.909583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.118039 (E_RNA) where: Base-Base interactions energy: -247.492 where: short stacking energy: -111.891 Base-Backbone interact. energy: -0.016 local terms energy: -126.610030 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -347.313820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.313820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.372413 (E_RNA) where: Base-Base interactions energy: -231.997 where: short stacking energy: -108.301 Base-Backbone interact. energy: -1.069 local terms energy: -114.306432 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -32.599 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: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -345.164824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.164824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.319856 (E_RNA) where: Base-Base interactions energy: -238.007 where: short stacking energy: -105.697 Base-Backbone interact. energy: -0.311 local terms energy: -107.001501 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -7.148 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -32.913 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -321.234947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.234947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.578420 (E_RNA) where: Base-Base interactions energy: -211.727 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.067 local terms energy: -110.784872 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -311.439836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.439836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.039039 (E_RNA) where: Base-Base interactions energy: -214.721 where: short stacking energy: -101.709 Base-Backbone interact. energy: -0.454 local terms energy: -97.864883 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -383.448519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.448519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.003894 (E_RNA) where: Base-Base interactions energy: -256.425 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.292 local terms energy: -127.286944 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -397.064647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.064647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.784415 (E_RNA) where: Base-Base interactions energy: -261.755 where: short stacking energy: -124.438 Base-Backbone interact. energy: -0.300 local terms energy: -135.729373 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -379.930221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.930221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.743913 (E_RNA) where: Base-Base interactions energy: -248.467 where: short stacking energy: -127.627 Base-Backbone interact. energy: -0.006 local terms energy: -133.270793 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -381.747151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.747151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.153252 (E_RNA) where: Base-Base interactions energy: -256.505 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.127 local terms energy: -126.521616 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -363.531053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.531053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.453325 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -119.314 Base-Backbone interact. energy: -0.124 local terms energy: -120.276291 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -351.798420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.798420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.118582 (E_RNA) where: Base-Base interactions energy: -241.207 where: short stacking energy: -109.401 Base-Backbone interact. energy: -0.413 local terms energy: -110.499277 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -349.230000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.230000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.016707 (E_RNA) where: Base-Base interactions energy: -236.114 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.138 local terms energy: -113.764157 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -331.046161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.046161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.784432 (E_RNA) where: Base-Base interactions energy: -226.002 where: short stacking energy: -106.735 Base-Backbone interact. energy: -0.536 local terms energy: -105.245757 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -33.000 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -329.372500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.372500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.919994 (E_RNA) where: Base-Base interactions energy: -210.710 where: short stacking energy: -97.317 Base-Backbone interact. energy: -1.337 local terms energy: -119.872582 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -334.295368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.295368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.459222 (E_RNA) where: Base-Base interactions energy: -227.259 where: short stacking energy: -116.502 Base-Backbone interact. energy: -0.104 local terms energy: -110.096767 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -391.988365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.988365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.769530 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.362 local terms energy: -133.557983 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -390.547852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.547852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.066857 (E_RNA) where: Base-Base interactions energy: -260.951 where: short stacking energy: -132.026 Base-Backbone interact. energy: -1.680 local terms energy: -128.435748 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -38.316 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -380.209161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.209161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.256183 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -120.482 Base-Backbone interact. energy: 1.310 local terms energy: -124.140939 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -38.284 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -366.677625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.677625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.790988 (E_RNA) where: Base-Base interactions energy: -247.848 where: short stacking energy: -127.513 Base-Backbone interact. energy: -0.088 local terms energy: -119.854680 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -359.682706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.682706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.790264 (E_RNA) where: Base-Base interactions energy: -250.137 where: short stacking energy: -122.372 Base-Backbone interact. energy: -1.116 local terms energy: -108.537262 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -354.629949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.629949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.948311 (E_RNA) where: Base-Base interactions energy: -243.217 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.139 local terms energy: -111.592313 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -349.937213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.937213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.610589 (E_RNA) where: Base-Base interactions energy: -235.192 where: short stacking energy: -113.869 Base-Backbone interact. energy: 0.695 local terms energy: -117.114364 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -343.781819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.781819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.986300 (E_RNA) where: Base-Base interactions energy: -220.985 where: short stacking energy: -100.847 Base-Backbone interact. energy: -0.056 local terms energy: -122.945350 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -31.637 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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -328.420516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.420516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.632102 (E_RNA) where: Base-Base interactions energy: -226.370 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.797 local terms energy: -101.465524 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -302.551545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.551545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.297142 (E_RNA) where: Base-Base interactions energy: -197.768 where: short stacking energy: -100.751 Base-Backbone interact. energy: -1.530 local terms energy: -104.998514 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -392.765143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.765143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085861 (E_RNA) where: Base-Base interactions energy: -263.504 where: short stacking energy: -128.008 Base-Backbone interact. energy: -0.003 local terms energy: -129.579231 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -39.395 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -387.713587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.713587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.070004 (E_RNA) where: Base-Base interactions energy: -258.175 where: short stacking energy: -128.265 Base-Backbone interact. energy: -0.026 local terms energy: -130.869574 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -371.194926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.194926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.876529 (E_RNA) where: Base-Base interactions energy: -245.474 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.236 local terms energy: -126.167020 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -374.941319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.941319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.149248 (E_RNA) where: Base-Base interactions energy: -247.288 where: short stacking energy: -121.068 Base-Backbone interact. energy: -0.329 local terms energy: -130.532127 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -354.229527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.229527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.886228 (E_RNA) where: Base-Base interactions energy: -231.753 where: short stacking energy: -111.727 Base-Backbone interact. energy: -0.160 local terms energy: -122.973332 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -357.690922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.690922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.784645 (E_RNA) where: Base-Base interactions energy: -241.172 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.287 local terms energy: -116.325118 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -30.313 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -362.717503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.717503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.315192 (E_RNA) where: Base-Base interactions energy: -249.526 where: short stacking energy: -121.596 Base-Backbone interact. energy: -0.090 local terms energy: -113.699579 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -344.557129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.557129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100695 (E_RNA) where: Base-Base interactions energy: -240.192 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.012 local terms energy: -105.896761 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -336.721076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.721076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.486048 (E_RNA) where: Base-Base interactions energy: -227.306 where: short stacking energy: -107.219 Base-Backbone interact. energy: -0.141 local terms energy: -111.038894 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -326.030343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.030343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.657640 (E_RNA) where: Base-Base interactions energy: -217.958 where: short stacking energy: -101.814 Base-Backbone interact. energy: -0.909 local terms energy: -107.790093 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -390.167212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.167212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.633848 (E_RNA) where: Base-Base interactions energy: -257.178 where: short stacking energy: -133.592 Base-Backbone interact. energy: 0.170 local terms energy: -134.625952 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -378.123178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.123178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.904564 (E_RNA) where: Base-Base interactions energy: -256.953 where: short stacking energy: -132.237 Base-Backbone interact. energy: -0.038 local terms energy: -122.913000 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -382.936728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.936728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.682198 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -131.141 Base-Backbone interact. energy: -0.010 local terms energy: -124.245607 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 1.745 (S_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: 130 Temperature: 1.050000 Total energy: -378.796291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.796291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.123817 (E_RNA) where: Base-Base interactions energy: -251.666 where: short stacking energy: -126.973 Base-Backbone interact. energy: -0.295 local terms energy: -127.163285 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -36.354 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: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -369.259474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.259474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.733314 (E_RNA) where: Base-Base interactions energy: -260.264 where: short stacking energy: -126.556 Base-Backbone interact. energy: -0.087 local terms energy: -109.381692 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -355.082372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.082372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.847316 (E_RNA) where: Base-Base interactions energy: -236.514 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.583 local terms energy: -118.751184 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -341.604832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.604832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.595115 (E_RNA) where: Base-Base interactions energy: -232.995 where: short stacking energy: -115.020 Base-Backbone interact. energy: -0.007 local terms energy: -109.592866 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -335.488878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.488878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.533917 (E_RNA) where: Base-Base interactions energy: -229.653 where: short stacking energy: -104.757 Base-Backbone interact. energy: 1.573 local terms energy: -108.454292 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 1.045 (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: 130 Temperature: 1.300000 Total energy: -334.927360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.927360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.336671 (E_RNA) where: Base-Base interactions energy: -220.861 where: short stacking energy: -102.430 Base-Backbone interact. energy: -0.006 local terms energy: -114.470193 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -325.974266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.974266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.772628 (E_RNA) where: Base-Base interactions energy: -220.985 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.482 local terms energy: -106.305696 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 1.798 (S_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: 131 Temperature: 0.900000 Total energy: -403.735312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.735312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.322296 (E_RNA) where: Base-Base interactions energy: -267.690 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.405 local terms energy: -136.227249 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -38.604 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -381.848657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.848657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.158116 (E_RNA) where: Base-Base interactions energy: -254.809 where: short stacking energy: -120.191 Base-Backbone interact. energy: -1.432 local terms energy: -125.917242 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -36.784 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -393.777128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.777128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.239804 (E_RNA) where: Base-Base interactions energy: -266.409 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.163 local terms energy: -127.667398 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -374.491408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.491408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.873085 (E_RNA) where: Base-Base interactions energy: -247.937 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.586 local terms energy: -126.350280 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -353.815270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.815270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.250117 (E_RNA) where: Base-Base interactions energy: -240.078 where: short stacking energy: -119.341 Base-Backbone interact. energy: 0.913 local terms energy: -117.085658 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -348.378032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.378032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.186672 (E_RNA) where: Base-Base interactions energy: -233.330 where: short stacking energy: -113.408 Base-Backbone interact. energy: -0.075 local terms energy: -115.782098 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.809 (S_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: 131 Temperature: 1.200000 Total energy: -341.730583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.730583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.064857 (E_RNA) where: Base-Base interactions energy: -223.561 where: short stacking energy: -104.181 Base-Backbone interact. energy: -0.023 local terms energy: -119.481469 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -330.943487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.943487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.348377 (E_RNA) where: Base-Base interactions energy: -220.713 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.735 local terms energy: -110.899633 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 1.405 (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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -332.644351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.644351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.445287 (E_RNA) where: Base-Base interactions energy: -226.854 where: short stacking energy: -102.975 Base-Backbone interact. energy: -0.089 local terms energy: -106.502504 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -311.825211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.825211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.246063 (E_RNA) where: Base-Base interactions energy: -210.646 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.088 local terms energy: -102.511869 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 1.421 (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: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -394.128871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.128871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.844158 (E_RNA) where: Base-Base interactions energy: -264.864 where: short stacking energy: -134.832 Base-Backbone interact. energy: -1.292 local terms energy: -128.688178 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -386.211858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.211858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.218495 (E_RNA) where: Base-Base interactions energy: -250.560 where: short stacking energy: -119.483 Base-Backbone interact. energy: -1.119 local terms energy: -134.539843 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -37.420 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -378.536274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.536274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.309274 (E_RNA) where: Base-Base interactions energy: -251.546 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.002 local terms energy: -127.761896 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -382.587094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.587094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.724069 (E_RNA) where: Base-Base interactions energy: -249.879 where: short stacking energy: -125.837 Base-Backbone interact. energy: -0.440 local terms energy: -132.404812 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -361.642430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.642430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.967904 (E_RNA) where: Base-Base interactions energy: -248.216 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.141 local terms energy: -114.611792 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -360.083709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.083709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.608856 (E_RNA) where: Base-Base interactions energy: -243.021 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.080 local terms energy: -117.507495 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -346.492482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.492482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.847251 (E_RNA) where: Base-Base interactions energy: -230.899 where: short stacking energy: -108.695 Base-Backbone interact. energy: -0.319 local terms energy: -115.629909 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -343.847994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.847994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.143520 (E_RNA) where: Base-Base interactions energy: -233.228 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.013 local terms energy: -111.903360 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -319.861981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.861981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.254538 (E_RNA) where: Base-Base interactions energy: -211.729 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.071 local terms energy: -113.454545 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -314.064696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.064696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.756774 (E_RNA) where: Base-Base interactions energy: -214.293 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.001 local terms energy: -100.462235 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -400.859121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.859121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.049575 (E_RNA) where: Base-Base interactions energy: -278.093 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.002 local terms energy: -122.955304 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -377.837728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.837728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.410789 (E_RNA) where: Base-Base interactions energy: -253.949 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.002 local terms energy: -124.459657 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -34.447 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -377.575557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.575557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.100039 (E_RNA) where: Base-Base interactions energy: -248.642 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.271 local terms energy: -129.187538 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -379.777828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.777828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.603918 (E_RNA) where: Base-Base interactions energy: -250.211 where: short stacking energy: -121.899 Base-Backbone interact. energy: -0.930 local terms energy: -129.462997 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -358.274248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.274248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.562747 (E_RNA) where: Base-Base interactions energy: -240.764 where: short stacking energy: -110.420 Base-Backbone interact. energy: -0.573 local terms energy: -117.226180 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -357.740444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.740444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.047828 (E_RNA) where: Base-Base interactions energy: -237.844 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.022 local terms energy: -120.182322 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -343.844028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.844028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.247387 (E_RNA) where: Base-Base interactions energy: -225.023 where: short stacking energy: -94.935 Base-Backbone interact. energy: -0.134 local terms energy: -119.090096 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -344.309977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.309977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.305308 (E_RNA) where: Base-Base interactions energy: -230.864 where: short stacking energy: -116.085 Base-Backbone interact. energy: -0.114 local terms energy: -114.326872 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -331.431258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.431258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.078662 (E_RNA) where: Base-Base interactions energy: -217.231 where: short stacking energy: -92.659 Base-Backbone interact. energy: -0.338 local terms energy: -114.509778 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -319.251401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.251401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.919855 (E_RNA) where: Base-Base interactions energy: -212.415 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.022 local terms energy: -109.483463 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -388.384420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.384420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.044578 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -132.003 Base-Backbone interact. energy: -0.021 local terms energy: -128.838229 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -37.209 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: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -373.305338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.305338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.500596 (E_RNA) where: Base-Base interactions energy: -241.300 where: short stacking energy: -112.334 Base-Backbone interact. energy: -0.124 local terms energy: -133.076670 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -382.674953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.674953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.359111 (E_RNA) where: Base-Base interactions energy: -255.081 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.735 local terms energy: -127.543664 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -371.533704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.533704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.326567 (E_RNA) where: Base-Base interactions energy: -249.164 where: short stacking energy: -124.513 Base-Backbone interact. energy: -0.139 local terms energy: -123.023442 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -380.447791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.447791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.177266 (E_RNA) where: Base-Base interactions energy: -258.732 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.054 local terms energy: -122.391622 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -358.726792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.726792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.512733 (E_RNA) where: Base-Base interactions energy: -239.000 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.975 local terms energy: -120.537895 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -354.156175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.310404 (E_RNA) where: Base-Base interactions energy: -243.189 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.085 local terms energy: -111.035730 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -37.189 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: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -350.671894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.671894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.123178 (E_RNA) where: Base-Base interactions energy: -242.764 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.003 local terms energy: -108.356303 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -327.610459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.610459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.075573 (E_RNA) where: Base-Base interactions energy: -221.417 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.033 local terms energy: -106.625167 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -319.652208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.652208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.558540 (E_RNA) where: Base-Base interactions energy: -220.959 where: short stacking energy: -95.093 Base-Backbone interact. energy: 1.197 local terms energy: -100.796424 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.906 (S_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: 135 Temperature: 0.900000 Total energy: -398.562197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.562197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.479433 (E_RNA) where: Base-Base interactions energy: -258.511 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.023 local terms energy: -140.945674 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -382.867122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.867122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.209441 (E_RNA) where: Base-Base interactions energy: -252.944 where: short stacking energy: -122.195 Base-Backbone interact. energy: -0.859 local terms energy: -129.406352 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -376.461852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.461852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.251332 (E_RNA) where: Base-Base interactions energy: -251.106 where: short stacking energy: -129.982 Base-Backbone interact. energy: 0.895 local terms energy: -128.040299 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -380.868964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.868964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.565802 (E_RNA) where: Base-Base interactions energy: -248.842 where: short stacking energy: -118.221 Base-Backbone interact. energy: -1.955 local terms energy: -132.768313 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -356.955185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.955185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.064314 (E_RNA) where: Base-Base interactions energy: -238.176 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.417 local terms energy: -119.472168 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -358.958691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.958691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.473605 (E_RNA) where: Base-Base interactions energy: -241.315 where: short stacking energy: -123.768 Base-Backbone interact. energy: 0.592 local terms energy: -118.750671 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -348.052155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.052155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.414349 (E_RNA) where: Base-Base interactions energy: -228.221 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.535 local terms energy: -119.657808 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -32.920 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -362.059542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.059542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.438987 (E_RNA) where: Base-Base interactions energy: -253.192 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.007 local terms energy: -109.239735 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -336.920474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.920474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.386465 (E_RNA) where: Base-Base interactions energy: -222.087 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.123 local terms energy: -116.176442 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -320.469781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.469781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.293535 (E_RNA) where: Base-Base interactions energy: -217.289 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.173 local terms energy: -105.831057 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -398.009366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.009366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.035806 (E_RNA) where: Base-Base interactions energy: -265.287 where: short stacking energy: -129.350 Base-Backbone interact. energy: -0.115 local terms energy: -132.633012 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -39.306 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: 136 Temperature: 0.950000 Total energy: -384.708939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.708939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.213740 (E_RNA) where: Base-Base interactions energy: -257.315 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.432 local terms energy: -127.466749 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -36.766 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: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -385.249768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.249768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.365817 (E_RNA) where: Base-Base interactions energy: -257.032 where: short stacking energy: -122.734 Base-Backbone interact. energy: -0.716 local terms energy: -128.617753 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.116 (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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -379.938758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.938758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.000364 (E_RNA) where: Base-Base interactions energy: -252.582 where: short stacking energy: -117.960 Base-Backbone interact. energy: -0.051 local terms energy: -128.368117 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 1.062 (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: 136 Temperature: 1.100000 Total energy: -358.352848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.352848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.946287 (E_RNA) where: Base-Base interactions energy: -237.665 where: short stacking energy: -112.578 Base-Backbone interact. energy: -0.007 local terms energy: -121.274472 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -366.710536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.710536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.360626 (E_RNA) where: Base-Base interactions energy: -240.508 where: short stacking energy: -123.849 Base-Backbone interact. energy: -0.191 local terms energy: -126.661937 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -348.752220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.451695 (E_RNA) where: Base-Base interactions energy: -237.012 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.600 local terms energy: -111.839296 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -348.219710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.219710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.878300 (E_RNA) where: Base-Base interactions energy: -231.985 where: short stacking energy: -111.089 Base-Backbone interact. energy: -0.365 local terms energy: -116.528469 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -330.564366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.564366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.250267 (E_RNA) where: Base-Base interactions energy: -223.189 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.050 local terms energy: -108.010390 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -319.801579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.801579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.145734 (E_RNA) where: Base-Base interactions energy: -215.883 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.130 local terms energy: -105.133136 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -392.582223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.582223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.863093 (E_RNA) where: Base-Base interactions energy: -263.600 where: short stacking energy: -133.281 Base-Backbone interact. energy: -1.468 local terms energy: -128.794785 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -405.027313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.027313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.763150 (E_RNA) where: Base-Base interactions energy: -271.602 where: short stacking energy: -138.517 Base-Backbone interact. energy: -0.878 local terms energy: -133.282590 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -382.215238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.215238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.746839 (E_RNA) where: Base-Base interactions energy: -258.890 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.112 local terms energy: -124.744974 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -372.577885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.577885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.929816 (E_RNA) where: Base-Base interactions energy: -243.840 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.040 local terms energy: -129.050498 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -382.468951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.468951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.048379 (E_RNA) where: Base-Base interactions energy: -251.715 where: short stacking energy: -130.446 Base-Backbone interact. energy: -0.059 local terms energy: -132.273698 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 1.579 (S_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: 137 Temperature: 1.150000 Total energy: -361.557185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.557185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.203016 (E_RNA) where: Base-Base interactions energy: -246.538 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.732 local terms energy: -114.932515 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -351.146540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.146540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.307728 (E_RNA) where: Base-Base interactions energy: -238.344 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.488 local terms energy: -112.475423 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -339.280788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.280788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.964854 (E_RNA) where: Base-Base interactions energy: -224.630 where: short stacking energy: -116.185 Base-Backbone interact. energy: 1.239 local terms energy: -117.574245 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 1.684 (S_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: -331.585691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.585691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.712497 (E_RNA) where: Base-Base interactions energy: -223.795 where: short stacking energy: -104.444 Base-Backbone interact. energy: 0.347 local terms energy: -110.264287 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -335.800123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.800123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.469496 (E_RNA) where: Base-Base interactions energy: -215.975 where: short stacking energy: -108.902 Base-Backbone interact. energy: 0.142 local terms energy: -120.636408 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -394.568465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.568465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.729990 (E_RNA) where: Base-Base interactions energy: -266.637 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.787 local terms energy: -128.305855 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -383.359475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.359475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.685981 (E_RNA) where: Base-Base interactions energy: -258.786 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.317 local terms energy: -124.582764 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -382.974308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.974308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.052442 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -129.232 Base-Backbone interact. energy: -0.198 local terms energy: -119.482196 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -365.217256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.217256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.285333 (E_RNA) where: Base-Base interactions energy: -238.360 where: short stacking energy: -120.155 Base-Backbone interact. energy: 0.727 local terms energy: -128.652445 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -359.940050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.940050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.583737 (E_RNA) where: Base-Base interactions energy: -237.103 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.304 local terms energy: -123.176392 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -35.648 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -362.793920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.793920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.339406 (E_RNA) where: Base-Base interactions energy: -245.107 where: short stacking energy: -125.455 Base-Backbone interact. energy: 0.207 local terms energy: -118.439642 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -348.765538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.765538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.306367 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.018 local terms energy: -117.089423 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -341.893174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.893174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.848731 (E_RNA) where: Base-Base interactions energy: -227.018 where: short stacking energy: -105.514 Base-Backbone interact. energy: -0.862 local terms energy: -116.968360 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -334.712870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.712870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.382700 (E_RNA) where: Base-Base interactions energy: -233.411 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.072 local terms energy: -101.899395 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -324.960497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.960497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.397645 (E_RNA) where: Base-Base interactions energy: -229.231 where: short stacking energy: -109.188 Base-Backbone interact. energy: -0.139 local terms energy: -97.027193 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 1.437 (S_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: 139 Temperature: 0.900000 Total energy: -405.072035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.072035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.259430 (E_RNA) where: Base-Base interactions energy: -272.302 where: short stacking energy: -132.184 Base-Backbone interact. energy: -1.034 local terms energy: -131.923629 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -393.895085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.895085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.675018 (E_RNA) where: Base-Base interactions energy: -264.606 where: short stacking energy: -136.856 Base-Backbone interact. energy: -0.326 local terms energy: -129.742841 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -391.592005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.592005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.118481 (E_RNA) where: Base-Base interactions energy: -257.362 where: short stacking energy: -131.850 Base-Backbone interact. energy: -0.197 local terms energy: -134.560112 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -374.505656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.505656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.362088 (E_RNA) where: Base-Base interactions energy: -253.334 where: short stacking energy: -129.126 Base-Backbone interact. energy: 0.178 local terms energy: -123.206285 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -371.861058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.861058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.168653 (E_RNA) where: Base-Base interactions energy: -248.781 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.220 local terms energy: -123.167911 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -359.958059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.958059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.464980 (E_RNA) where: Base-Base interactions energy: -232.044 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.133 local terms energy: -129.287711 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -351.114491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.114491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.752836 (E_RNA) where: Base-Base interactions energy: -223.615 where: short stacking energy: -115.639 Base-Backbone interact. energy: -1.614 local terms energy: -127.523837 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -353.792853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.792853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.614646 (E_RNA) where: Base-Base interactions energy: -235.802 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.870 local terms energy: -117.943364 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -329.601620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.601620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.951483 (E_RNA) where: Base-Base interactions energy: -232.123 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.290 local terms energy: -97.538515 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -31.125 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -311.925514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.925514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.085097 (E_RNA) where: Base-Base interactions energy: -203.028 where: short stacking energy: -93.135 Base-Backbone interact. energy: -1.357 local terms energy: -108.700631 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 1.160 (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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -396.088014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.088014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.413008 (E_RNA) where: Base-Base interactions energy: -260.529 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.249 local terms energy: -135.634392 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -386.196975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.196975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.364256 (E_RNA) where: Base-Base interactions energy: -265.145 where: short stacking energy: -124.227 Base-Backbone interact. energy: -0.024 local terms energy: -121.195733 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -389.259033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.259033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.445031 (E_RNA) where: Base-Base interactions energy: -262.935 where: short stacking energy: -129.365 Base-Backbone interact. energy: -0.090 local terms energy: -126.419249 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -376.810028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.810028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.913847 (E_RNA) where: Base-Base interactions energy: -251.615 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.011 local terms energy: -125.287573 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -367.610123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.610123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.883112 (E_RNA) where: Base-Base interactions energy: -247.766 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.030 local terms energy: -120.087649 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -359.904766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.904766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.938000 (E_RNA) where: Base-Base interactions energy: -242.451 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.794 local terms energy: -117.692560 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -341.265783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.265783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.275057 (E_RNA) where: Base-Base interactions energy: -235.133 where: short stacking energy: -112.402 Base-Backbone interact. energy: -0.048 local terms energy: -108.094123 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -335.875589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.875589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.827618 (E_RNA) where: Base-Base interactions energy: -231.929 where: short stacking energy: -111.909 Base-Backbone interact. energy: -1.028 local terms energy: -103.869854 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.952 (S_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: 140 Temperature: 1.300000 Total energy: -335.213774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.213774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.983511 (E_RNA) where: Base-Base interactions energy: -220.707 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.059 local terms energy: -115.218066 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -318.779947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.779947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.898554 (E_RNA) where: Base-Base interactions energy: -204.480 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.004 local terms energy: -115.414837 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 1.119 (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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -403.876899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.876899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.257457 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -129.791 Base-Backbone interact. energy: -0.463 local terms energy: -136.575536 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -395.222476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.222476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.282059 (E_RNA) where: Base-Base interactions energy: -260.851 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.010 local terms energy: -135.421218 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 1.060 (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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -392.773568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.773568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.059733 (E_RNA) where: Base-Base interactions energy: -257.853 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.003 local terms energy: -135.203186 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -373.732760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.732760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.898665 (E_RNA) where: Base-Base interactions energy: -245.002 where: short stacking energy: -113.500 Base-Backbone interact. energy: 0.038 local terms energy: -129.934422 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -382.161462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.161462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.380067 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.057 local terms energy: -122.367582 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 1.219 (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: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -361.031367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.031367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.018424 (E_RNA) where: Base-Base interactions energy: -246.035 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.085 local terms energy: -115.898316 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.987 (S_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: 141 Temperature: 1.200000 Total energy: -351.608418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.608418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.418612 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -110.803 Base-Backbone interact. energy: -1.282 local terms energy: -119.439282 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -322.998919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.998919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.013923 (E_RNA) where: Base-Base interactions energy: -212.078 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.087 local terms energy: -113.848849 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 3.015 (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: 141 Temperature: 1.300000 Total energy: -316.411473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.411473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.877155 (E_RNA) where: Base-Base interactions energy: -212.540 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.700 local terms energy: -104.637432 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -342.133307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.133307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.304108 (E_RNA) where: Base-Base interactions energy: -227.224 where: short stacking energy: -121.130 Base-Backbone interact. energy: 0.219 local terms energy: -116.298498 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -10.762 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 1.171 (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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -390.535784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.535784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.528805 (E_RNA) where: Base-Base interactions energy: -258.852 where: short stacking energy: -129.341 Base-Backbone interact. energy: -0.282 local terms energy: -132.394825 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.993 (S_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: 142 Temperature: 0.950000 Total energy: -389.820779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.820779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.914128 (E_RNA) where: Base-Base interactions energy: -256.996 where: short stacking energy: -124.659 Base-Backbone interact. energy: -0.004 local terms energy: -134.913751 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -388.703770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.703770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.823772 (E_RNA) where: Base-Base interactions energy: -262.047 where: short stacking energy: -124.123 Base-Backbone interact. energy: -0.512 local terms energy: -126.265198 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -375.643568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.643568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.035806 (E_RNA) where: Base-Base interactions energy: -243.330 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.056 local terms energy: -133.649585 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -373.591519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.591519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.561058 (E_RNA) where: Base-Base interactions energy: -255.268 where: short stacking energy: -126.053 Base-Backbone interact. energy: -0.810 local terms energy: -118.482400 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.970 (S_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: 142 Temperature: 1.150000 Total energy: -349.817254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.817254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.397876 (E_RNA) where: Base-Base interactions energy: -223.840 where: short stacking energy: -111.561 Base-Backbone interact. energy: -0.379 local terms energy: -126.178949 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -33.859 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -340.240871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.240871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.538810 (E_RNA) where: Base-Base interactions energy: -227.544 where: short stacking energy: -113.267 Base-Backbone interact. energy: 0.508 local terms energy: -115.503431 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 2.298 (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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -345.256599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.256599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.655598 (E_RNA) where: Base-Base interactions energy: -232.665 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.627 local terms energy: -113.363765 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -335.662550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.662550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.703671 (E_RNA) where: Base-Base interactions energy: -228.905 where: short stacking energy: -106.868 Base-Backbone interact. energy: -0.234 local terms energy: -107.564987 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -317.773880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.773880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.989979 (E_RNA) where: Base-Base interactions energy: -215.215 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.214 local terms energy: -103.561388 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -393.877375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.877375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.952520 (E_RNA) where: Base-Base interactions energy: -261.724 where: short stacking energy: -126.283 Base-Backbone interact. energy: -0.005 local terms energy: -132.222934 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -408.038871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.038871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.727312 (E_RNA) where: Base-Base interactions energy: -268.113 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.212 local terms energy: -140.401917 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -373.549339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.549339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.931420 (E_RNA) where: Base-Base interactions energy: -256.144 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.232 local terms energy: -117.555292 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -375.693923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.693923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.796116 (E_RNA) where: Base-Base interactions energy: -257.947 where: short stacking energy: -137.149 Base-Backbone interact. energy: -0.015 local terms energy: -118.834128 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 1.102 (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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -375.510611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.494537 (E_RNA) where: Base-Base interactions energy: -253.115 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.003 local terms energy: -123.376515 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.984 (S_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: 143 Temperature: 1.150000 Total energy: -350.941653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.941653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.503435 (E_RNA) where: Base-Base interactions energy: -236.373 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.248 local terms energy: -114.881903 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -345.674257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.674257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.702531 (E_RNA) where: Base-Base interactions energy: -227.703 where: short stacking energy: -106.467 Base-Backbone interact. energy: -0.460 local terms energy: -118.539638 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -338.890408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.890408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.420096 (E_RNA) where: Base-Base interactions energy: -234.988 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.066 local terms energy: -104.365862 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -329.300099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.300099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.068251 (E_RNA) where: Base-Base interactions energy: -218.108 where: short stacking energy: -107.075 Base-Backbone interact. energy: 0.102 local terms energy: -113.062811 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 1.768 (S_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: 143 Temperature: 1.350000 Total energy: -307.071981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.071981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.919185 (E_RNA) where: Base-Base interactions energy: -214.841 where: short stacking energy: -106.793 Base-Backbone interact. energy: -0.054 local terms energy: -101.025069 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -397.135144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.135144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.757745 (E_RNA) where: Base-Base interactions energy: -256.660 where: short stacking energy: -133.751 Base-Backbone interact. energy: 0.920 local terms energy: -142.017105 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -40.095 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: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -385.505337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.505337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.200427 (E_RNA) where: Base-Base interactions energy: -260.847 where: short stacking energy: -129.829 Base-Backbone interact. energy: -0.042 local terms energy: -125.311600 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -378.428012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.428012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.301632 (E_RNA) where: Base-Base interactions energy: -258.243 where: short stacking energy: -132.308 Base-Backbone interact. energy: -1.403 local terms energy: -119.655045 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -374.730799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.730799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.795817 (E_RNA) where: Base-Base interactions energy: -249.065 where: short stacking energy: -124.313 Base-Backbone interact. energy: -0.234 local terms energy: -127.497084 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 2.065 (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: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -373.556023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.556023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.282786 (E_RNA) where: Base-Base interactions energy: -252.004 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.186 local terms energy: -122.092809 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -368.235366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.235366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.460825 (E_RNA) where: Base-Base interactions energy: -251.788 where: short stacking energy: -131.809 Base-Backbone interact. energy: -0.320 local terms energy: -117.352935 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 1.225 (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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -356.894484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.894484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.933377 (E_RNA) where: Base-Base interactions energy: -238.066 where: short stacking energy: -117.458 Base-Backbone interact. energy: 0.153 local terms energy: -120.020339 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -337.380765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.380765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.583184 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -105.744 Base-Backbone interact. energy: -0.136 local terms energy: -114.197251 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 2.202 (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: 144 Temperature: 1.300000 Total energy: -333.013003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.013003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.262376 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -113.502 Base-Backbone interact. energy: -0.002 local terms energy: -97.412154 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 1.249 (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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -327.872836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.872836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.038614 (E_RNA) where: Base-Base interactions energy: -218.572 where: short stacking energy: -107.629 Base-Backbone interact. energy: -0.353 local terms energy: -110.113117 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -399.460268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.460268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.903535 (E_RNA) where: Base-Base interactions energy: -266.679 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.043 local terms energy: -133.181183 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -397.079542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.079542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.288274 (E_RNA) where: Base-Base interactions energy: -268.741 where: short stacking energy: -132.286 Base-Backbone interact. energy: -0.002 local terms energy: -128.545458 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -40.206 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: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -377.746183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.746183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.245024 (E_RNA) where: Base-Base interactions energy: -253.051 where: short stacking energy: -127.729 Base-Backbone interact. energy: -0.422 local terms energy: -124.771607 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -34.849 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -382.275706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.275706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.793758 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -134.180 Base-Backbone interact. energy: -1.012 local terms energy: -122.620049 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.518 (S_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: 145 Temperature: 1.100000 Total energy: -372.472053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.472053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.333561 (E_RNA) where: Base-Base interactions energy: -253.788 where: short stacking energy: -129.685 Base-Backbone interact. energy: -0.010 local terms energy: -119.535497 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.862 (S_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: 145 Temperature: 1.150000 Total energy: -376.653031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.653031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.841621 (E_RNA) where: Base-Base interactions energy: -260.500 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.427 local terms energy: -115.914706 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -34.195 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: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -345.497530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.497530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.839020 (E_RNA) where: Base-Base interactions energy: -236.095 where: short stacking energy: -114.734 Base-Backbone interact. energy: -0.316 local terms energy: -110.427796 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -343.292735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.292735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.201386 (E_RNA) where: Base-Base interactions energy: -232.290 where: short stacking energy: -115.032 Base-Backbone interact. energy: -0.237 local terms energy: -111.675154 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -339.395091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.395091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.059550 (E_RNA) where: Base-Base interactions energy: -224.088 where: short stacking energy: -116.222 Base-Backbone interact. energy: 0.046 local terms energy: -117.017194 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 1.664 (S_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: 145 Temperature: 1.350000 Total energy: -316.478159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.478159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.503831 (E_RNA) where: Base-Base interactions energy: -208.894 where: short stacking energy: -106.910 Base-Backbone interact. energy: 0.743 local terms energy: -109.353092 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 1.026 (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: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -398.334581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.334581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.997215 (E_RNA) where: Base-Base interactions energy: -270.475 where: short stacking energy: -138.491 Base-Backbone interact. energy: 1.150 local terms energy: -129.672349 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -392.456321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.456321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.915549 (E_RNA) where: Base-Base interactions energy: -266.060 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.178 local terms energy: -126.678278 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -38.141 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: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -382.882831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.882831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.191068 (E_RNA) where: Base-Base interactions energy: -254.796 where: short stacking energy: -134.779 Base-Backbone interact. energy: 1.144 local terms energy: -130.539100 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -374.759062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.759062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.266944 (E_RNA) where: Base-Base interactions energy: -254.273 where: short stacking energy: -119.355 Base-Backbone interact. energy: -0.032 local terms energy: -120.962125 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -376.657173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.657173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.041222 (E_RNA) where: Base-Base interactions energy: -252.469 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.177 local terms energy: -124.394946 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -38.786 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: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -357.117612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.117612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.494554 (E_RNA) where: Base-Base interactions energy: -242.812 where: short stacking energy: -111.525 Base-Backbone interact. energy: -0.001 local terms energy: -114.681403 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -343.619324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.619324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.078187 (E_RNA) where: Base-Base interactions energy: -224.898 where: short stacking energy: -110.782 Base-Backbone interact. energy: -1.222 local terms energy: -118.958272 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -328.961320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.961320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.560462 (E_RNA) where: Base-Base interactions energy: -218.923 where: short stacking energy: -108.092 Base-Backbone interact. energy: -0.302 local terms energy: -110.334818 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -32.880 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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -331.215362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.215362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.011047 (E_RNA) where: Base-Base interactions energy: -205.260 where: short stacking energy: -103.712 Base-Backbone interact. energy: -0.294 local terms energy: -126.457317 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -325.581993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.581993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.049053 (E_RNA) where: Base-Base interactions energy: -220.099 where: short stacking energy: -103.404 Base-Backbone interact. energy: -0.912 local terms energy: -106.037553 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -403.125007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.125007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.745716 (E_RNA) where: Base-Base interactions energy: -273.517 where: short stacking energy: -138.467 Base-Backbone interact. energy: -0.891 local terms energy: -129.337905 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -40.957 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: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -386.210857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.210857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.203696 (E_RNA) where: Base-Base interactions energy: -257.043 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.050 local terms energy: -130.110909 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -377.928712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.429781 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.003 local terms energy: -126.180413 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -376.641727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.641727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.879314 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.231 local terms energy: -134.870507 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -366.543253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.543253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.765193 (E_RNA) where: Base-Base interactions energy: -251.762 where: short stacking energy: -120.504 Base-Backbone interact. energy: -1.013 local terms energy: -114.989636 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -366.347927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.347927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.644551 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -115.949 Base-Backbone interact. energy: -0.266 local terms energy: -124.817912 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -339.483843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.483843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.584933 (E_RNA) where: Base-Base interactions energy: -228.999 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.137 local terms energy: -111.449725 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 1.101 (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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -341.161461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.161461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.305440 (E_RNA) where: Base-Base interactions energy: -232.589 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.760 local terms energy: -108.956302 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 1.144 (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: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -319.410682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.410682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.335571 (E_RNA) where: Base-Base interactions energy: -221.635 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.019 local terms energy: -98.681134 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -319.433123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.433123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.951799 (E_RNA) where: Base-Base interactions energy: -224.701 where: short stacking energy: -111.779 Base-Backbone interact. energy: -0.168 local terms energy: -96.082221 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -386.818262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.818262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715594 (E_RNA) where: Base-Base interactions energy: -255.142 where: short stacking energy: -123.879 Base-Backbone interact. energy: -3.265 local terms energy: -129.309204 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -374.913918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.913918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.309016 (E_RNA) where: Base-Base interactions energy: -254.079 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.163 local terms energy: -121.066508 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -32.607 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -384.526014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.526014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.287929 (E_RNA) where: Base-Base interactions energy: -255.479 where: short stacking energy: -127.493 Base-Backbone interact. energy: -0.306 local terms energy: -129.502765 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -374.965472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.965472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.419437 (E_RNA) where: Base-Base interactions energy: -246.886 where: short stacking energy: -118.773 Base-Backbone interact. energy: -2.271 local terms energy: -127.262674 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -363.371709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.371709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.623818 (E_RNA) where: Base-Base interactions energy: -245.320 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.058 local terms energy: -119.245484 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -364.363499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.363499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.934335 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -122.510 Base-Backbone interact. energy: -0.035 local terms energy: -121.692417 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -345.310780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.310780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.113374 (E_RNA) where: Base-Base interactions energy: -228.373 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.047 local terms energy: -117.693208 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -331.695317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.695317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.651299 (E_RNA) where: Base-Base interactions energy: -220.654 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.040 local terms energy: -111.956820 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -341.315510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.315510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.033388 (E_RNA) where: Base-Base interactions energy: -230.316 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.002 local terms energy: -111.716307 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -326.763249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.763249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.968855 (E_RNA) where: Base-Base interactions energy: -217.889 where: short stacking energy: -97.595 Base-Backbone interact. energy: -1.171 local terms energy: -108.907886 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 1.206 (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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -393.268787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.268787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.748283 (E_RNA) where: Base-Base interactions energy: -264.003 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.805 local terms energy: -128.940236 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -34.683 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -393.659327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.659327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.158292 (E_RNA) where: Base-Base interactions energy: -261.790 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.632 local terms energy: -131.737003 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -40.003 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: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -398.346657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.346657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.863002 (E_RNA) where: Base-Base interactions energy: -265.353 where: short stacking energy: -133.085 Base-Backbone interact. energy: -0.104 local terms energy: -133.405902 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -375.073333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.073333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.626100 (E_RNA) where: Base-Base interactions energy: -256.684 where: short stacking energy: -127.198 Base-Backbone interact. energy: -0.178 local terms energy: -118.763984 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -356.467239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.467239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.613933 (E_RNA) where: Base-Base interactions energy: -238.872 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.115 local terms energy: -117.626185 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -34.671 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -365.327265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.327265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.256726 (E_RNA) where: Base-Base interactions energy: -247.645 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.454 local terms energy: -118.157478 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -355.837911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.837911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.775323 (E_RNA) where: Base-Base interactions energy: -232.330 where: short stacking energy: -112.763 Base-Backbone interact. energy: 0.758 local terms energy: -125.202430 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -334.667127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.667127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.909340 (E_RNA) where: Base-Base interactions energy: -214.294 where: short stacking energy: -99.298 Base-Backbone interact. energy: -0.942 local terms energy: -120.674192 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -329.018289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.018289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.809683 (E_RNA) where: Base-Base interactions energy: -218.603 where: short stacking energy: -101.837 Base-Backbone interact. energy: -0.091 local terms energy: -112.115987 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -330.086714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.086714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.518083 (E_RNA) where: Base-Base interactions energy: -222.022 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.012 local terms energy: -108.483305 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -389.469828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.469828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.093683 (E_RNA) where: Base-Base interactions energy: -257.969 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.512 local terms energy: -131.612980 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -389.987748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.987748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.488187 (E_RNA) where: Base-Base interactions energy: -261.680 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.037 local terms energy: -129.771352 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 1.500 (S_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: 150 Temperature: 1.000000 Total energy: -384.170758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.170758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.470301 (E_RNA) where: Base-Base interactions energy: -259.855 where: short stacking energy: -129.599 Base-Backbone interact. energy: -0.030 local terms energy: -124.585447 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -359.357477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.357477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.494911 (E_RNA) where: Base-Base interactions energy: -238.981 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.402 local terms energy: -121.112622 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 1.137 (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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -375.610118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.610118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.502604 (E_RNA) where: Base-Base interactions energy: -255.448 where: short stacking energy: -129.438 Base-Backbone interact. energy: -0.293 local terms energy: -120.762413 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -341.412325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.412325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.025487 (E_RNA) where: Base-Base interactions energy: -231.754 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.621 local terms energy: -109.650359 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -346.693978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.693978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.884042 (E_RNA) where: Base-Base interactions energy: -235.509 where: short stacking energy: -105.963 Base-Backbone interact. energy: -0.097 local terms energy: -111.278889 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -32.328 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: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -345.145758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.145758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.974479 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -109.917 Base-Backbone interact. energy: -0.053 local terms energy: -108.597672 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -341.521906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.521906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.642274 (E_RNA) where: Base-Base interactions energy: -228.969 where: short stacking energy: -109.481 Base-Backbone interact. energy: -1.009 local terms energy: -111.664357 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -30.935 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: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -319.050467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.050467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.488131 (E_RNA) where: Base-Base interactions energy: -204.448 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.179 local terms energy: -115.861315 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 1.438 (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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -393.140974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.140974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.354820 (E_RNA) where: Base-Base interactions energy: -265.006 where: short stacking energy: -126.447 Base-Backbone interact. energy: -0.461 local terms energy: -127.887357 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -393.452682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.452682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.252137 (E_RNA) where: Base-Base interactions energy: -261.101 where: short stacking energy: -131.740 Base-Backbone interact. energy: -0.145 local terms energy: -133.006123 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -38.995 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: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -385.099705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.099705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.887050 (E_RNA) where: Base-Base interactions energy: -261.038 where: short stacking energy: -135.368 Base-Backbone interact. energy: 0.342 local terms energy: -125.190247 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -367.740801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.740801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.191578 (E_RNA) where: Base-Base interactions energy: -243.455 where: short stacking energy: -108.902 Base-Backbone interact. energy: -0.169 local terms energy: -124.568049 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -369.791816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.791816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.018777 (E_RNA) where: Base-Base interactions energy: -243.956 where: short stacking energy: -113.410 Base-Backbone interact. energy: -0.751 local terms energy: -125.311117 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -338.542241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.542241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.360811 (E_RNA) where: Base-Base interactions energy: -224.508 where: short stacking energy: -107.925 Base-Backbone interact. energy: -0.431 local terms energy: -114.421866 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -339.774647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.774647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.335394 (E_RNA) where: Base-Base interactions energy: -231.333 where: short stacking energy: -109.735 Base-Backbone interact. energy: -0.138 local terms energy: -110.864128 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -344.267711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.267711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.029900 (E_RNA) where: Base-Base interactions energy: -234.307 where: short stacking energy: -112.243 Base-Backbone interact. energy: -0.004 local terms energy: -110.719253 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -331.101589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.101589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.575743 (E_RNA) where: Base-Base interactions energy: -221.295 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.424 local terms energy: -109.857233 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -335.446549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.446549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.793160 (E_RNA) where: Base-Base interactions energy: -219.690 where: short stacking energy: -99.237 Base-Backbone interact. energy: -0.165 local terms energy: -115.938214 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -396.215589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.215589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.316373 (E_RNA) where: Base-Base interactions energy: -261.533 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.242 local terms energy: -134.542112 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -402.132390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.132390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.213041 (E_RNA) where: Base-Base interactions energy: -265.551 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.007 local terms energy: -136.654703 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -386.315700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.315700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.686466 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -130.520 Base-Backbone interact. energy: -1.683 local terms energy: -123.892567 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -35.580 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -375.883060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.883060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.533145 (E_RNA) where: Base-Base interactions energy: -253.777 where: short stacking energy: -126.290 Base-Backbone interact. energy: -0.129 local terms energy: -122.627173 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -359.253775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.253775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.127672 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.008 local terms energy: -122.042348 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -348.520951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.520951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.819232 (E_RNA) where: Base-Base interactions energy: -236.042 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.646 local terms energy: -115.131657 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 3.298 (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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -351.570554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.570554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.443315 (E_RNA) where: Base-Base interactions energy: -239.068 where: short stacking energy: -115.002 Base-Backbone interact. energy: -2.718 local terms energy: -110.657228 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -35.729 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: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -350.429249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.429249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.096090 (E_RNA) where: Base-Base interactions energy: -237.490 where: short stacking energy: -119.452 Base-Backbone interact. energy: 0.974 local terms energy: -115.579232 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.667 (S_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: 152 Temperature: 1.300000 Total energy: -340.717178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.717178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.235718 (E_RNA) where: Base-Base interactions energy: -225.800 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.312 local terms energy: -115.123609 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -311.154148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.154148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.740494 (E_RNA) where: Base-Base interactions energy: -205.330 where: short stacking energy: -99.296 Base-Backbone interact. energy: -0.942 local terms energy: -105.468978 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -390.796752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.796752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.189336 (E_RNA) where: Base-Base interactions energy: -254.610 where: short stacking energy: -128.201 Base-Backbone interact. energy: -0.450 local terms energy: -136.129473 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -385.434223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.434223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.864971 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -126.082 Base-Backbone interact. energy: 0.110 local terms energy: -128.895978 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -377.037797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.037797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.460993 (E_RNA) where: Base-Base interactions energy: -246.389 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.197 local terms energy: -131.874858 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -372.390317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.390317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.035442 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -123.160 Base-Backbone interact. energy: -0.017 local terms energy: -127.515597 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 1.645 (S_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: 153 Temperature: 1.100000 Total energy: -365.498393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.498393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.737511 (E_RNA) where: Base-Base interactions energy: -235.519 where: short stacking energy: -120.376 Base-Backbone interact. energy: -2.444 local terms energy: -127.774773 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -358.207315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.207315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.056842 (E_RNA) where: Base-Base interactions energy: -237.426 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.364 local terms energy: -121.266683 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.850 (S_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: 153 Temperature: 1.200000 Total energy: -352.012943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.012943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.209338 (E_RNA) where: Base-Base interactions energy: -238.389 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.755 local terms energy: -113.065118 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -35.514 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -337.968591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.968591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.358651 (E_RNA) where: Base-Base interactions energy: -230.718 where: short stacking energy: -108.702 Base-Backbone interact. energy: -0.012 local terms energy: -109.628417 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -318.036463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.036463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.528352 (E_RNA) where: Base-Base interactions energy: -212.663 where: short stacking energy: -104.410 Base-Backbone interact. energy: -0.209 local terms energy: -109.656592 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -328.165981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.165981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.190929 (E_RNA) where: Base-Base interactions energy: -223.512 where: short stacking energy: -102.127 Base-Backbone interact. energy: -0.481 local terms energy: -105.197346 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 1.025 (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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -390.416161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.417274 (E_RNA) where: Base-Base interactions energy: -256.593 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.017 local terms energy: -134.807052 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -394.210008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.210008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.074221 (E_RNA) where: Base-Base interactions energy: -252.995 where: short stacking energy: -124.353 Base-Backbone interact. energy: -1.883 local terms energy: -140.196704 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.864 (S_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: 154 Temperature: 1.000000 Total energy: -374.974879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.974879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.433277 (E_RNA) where: Base-Base interactions energy: -249.709 where: short stacking energy: -124.053 Base-Backbone interact. energy: -0.118 local terms energy: -126.606241 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -369.734462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.734462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.748533 (E_RNA) where: Base-Base interactions energy: -242.002 where: short stacking energy: -112.675 Base-Backbone interact. energy: -1.605 local terms energy: -127.141517 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -353.307915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.307915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.765801 (E_RNA) where: Base-Base interactions energy: -234.470 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.203 local terms energy: -121.093511 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 2.458 (S_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: 154 Temperature: 1.150000 Total energy: -366.752207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.752207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.792278 (E_RNA) where: Base-Base interactions energy: -249.110 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.318 local terms energy: -118.364586 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -353.289129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.289129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.699860 (E_RNA) where: Base-Base interactions energy: -233.761 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.139 local terms energy: -119.799869 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -330.038757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.038757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.474894 (E_RNA) where: Base-Base interactions energy: -220.603 where: short stacking energy: -102.731 Base-Backbone interact. energy: -0.079 local terms energy: -111.792977 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 2.436 (S_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: 154 Temperature: 1.300000 Total energy: -323.767545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.767545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.768870 (E_RNA) where: Base-Base interactions energy: -219.875 where: short stacking energy: -107.751 Base-Backbone interact. energy: -0.054 local terms energy: -105.839538 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 2.001 (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: 154 Temperature: 1.350000 Total energy: -325.685381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.685381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.037906 (E_RNA) where: Base-Base interactions energy: -221.870 where: short stacking energy: -106.528 Base-Backbone interact. energy: -0.589 local terms energy: -103.579410 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -401.439955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.439955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.662562 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -133.868 Base-Backbone interact. energy: -0.306 local terms energy: -139.075186 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -39.140 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: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -390.153064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.153064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.637002 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.397 local terms energy: -128.208367 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -376.707189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.707189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.053197 (E_RNA) where: Base-Base interactions energy: -255.451 where: short stacking energy: -123.095 Base-Backbone interact. energy: -0.021 local terms energy: -121.580480 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -380.222871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.222871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.516710 (E_RNA) where: Base-Base interactions energy: -261.495 where: short stacking energy: -116.987 Base-Backbone interact. energy: -0.616 local terms energy: -118.405181 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -32.584 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: 155 Temperature: 1.100000 Total energy: -369.220336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.220336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.269186 (E_RNA) where: Base-Base interactions energy: -252.467 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.032 local terms energy: -117.770146 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -364.033970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.033970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.896190 (E_RNA) where: Base-Base interactions energy: -241.331 where: short stacking energy: -114.223 Base-Backbone interact. energy: -0.592 local terms energy: -122.973116 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.862 (S_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: 155 Temperature: 1.200000 Total energy: -352.493341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.493341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.715736 (E_RNA) where: Base-Base interactions energy: -236.190 where: short stacking energy: -115.640 Base-Backbone interact. energy: -0.015 local terms energy: -117.510287 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 1.222 (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: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -338.750167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.750167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.451268 (E_RNA) where: Base-Base interactions energy: -221.806 where: short stacking energy: -110.784 Base-Backbone interact. energy: -0.773 local terms energy: -116.871922 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -331.974891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.974891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.456890 (E_RNA) where: Base-Base interactions energy: -227.050 where: short stacking energy: -109.857 Base-Backbone interact. energy: 2.209 local terms energy: -108.616381 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -326.737696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.737696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.379620 (E_RNA) where: Base-Base interactions energy: -226.315 where: short stacking energy: -113.096 Base-Backbone interact. energy: 1.002 local terms energy: -102.066562 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -395.404723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.404723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.460870 (E_RNA) where: Base-Base interactions energy: -253.198 where: short stacking energy: -128.217 Base-Backbone interact. energy: -0.219 local terms energy: -144.044066 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -388.541444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.541444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.000070 (E_RNA) where: Base-Base interactions energy: -252.598 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.353 local terms energy: -136.048845 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -39.381 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: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -378.968491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.968491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.117890 (E_RNA) where: Base-Base interactions energy: -257.535 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.305 local terms energy: -121.277756 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -33.851 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: 156 Temperature: 1.050000 Total energy: -373.674390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.674390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.616583 (E_RNA) where: Base-Base interactions energy: -249.046 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.007 local terms energy: -125.563341 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.942 (S_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: 156 Temperature: 1.100000 Total energy: -363.169942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.169942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.666388 (E_RNA) where: Base-Base interactions energy: -244.840 where: short stacking energy: -112.655 Base-Backbone interact. energy: -1.083 local terms energy: -117.743096 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -368.801107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.801107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.154671 (E_RNA) where: Base-Base interactions energy: -240.846 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.161 local terms energy: -128.147475 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -351.917082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.917082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.898638 (E_RNA) where: Base-Base interactions energy: -228.011 where: short stacking energy: -122.540 Base-Backbone interact. energy: -0.501 local terms energy: -124.386744 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.982 (S_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: -339.843604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.843604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.999186 (E_RNA) where: Base-Base interactions energy: -230.103 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.087 local terms energy: -110.809422 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -325.665921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.665921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683117 (E_RNA) where: Base-Base interactions energy: -211.650 where: short stacking energy: -90.947 Base-Backbone interact. energy: -0.614 local terms energy: -116.418624 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 3.017 (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: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -326.943184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.943184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.637731 (E_RNA) where: Base-Base interactions energy: -218.388 where: short stacking energy: -99.431 Base-Backbone interact. energy: -0.281 local terms energy: -108.969142 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -394.794039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.794039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.432343 (E_RNA) where: Base-Base interactions energy: -261.337 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.862 local terms energy: -133.233794 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -383.842046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.842046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.610761 (E_RNA) where: Base-Base interactions energy: -249.141 where: short stacking energy: -127.523 Base-Backbone interact. energy: -0.625 local terms energy: -134.845159 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.769 (S_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: 157 Temperature: 1.000000 Total energy: -381.097950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.097950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.077702 (E_RNA) where: Base-Base interactions energy: -250.740 where: short stacking energy: -122.291 Base-Backbone interact. energy: -0.433 local terms energy: -130.904228 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -383.577975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.577975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.302044 (E_RNA) where: Base-Base interactions energy: -260.516 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.592 local terms energy: -124.194544 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -366.135049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.135049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.189569 (E_RNA) where: Base-Base interactions energy: -232.305 where: short stacking energy: -126.302 Base-Backbone interact. energy: -0.609 local terms energy: -134.276371 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -362.708699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.708699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.050264 (E_RNA) where: Base-Base interactions energy: -243.983 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.001 local terms energy: -119.066583 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -342.871349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.550140 (E_RNA) where: Base-Base interactions energy: -227.822 where: short stacking energy: -110.751 Base-Backbone interact. energy: -0.245 local terms energy: -116.483081 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 1.679 (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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -334.057482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.057482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.754524 (E_RNA) where: Base-Base interactions energy: -228.543 where: short stacking energy: -104.428 Base-Backbone interact. energy: 1.510 local terms energy: -107.720873 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -334.817632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.817632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.745592 (E_RNA) where: Base-Base interactions energy: -218.878 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.300 local terms energy: -117.567457 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 1.928 (S_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: 157 Temperature: 1.350000 Total energy: -315.598068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.598068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.852564 (E_RNA) where: Base-Base interactions energy: -220.426 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.829 local terms energy: -95.598125 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 1.254 (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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -406.919081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.919081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.193652 (E_RNA) where: Base-Base interactions energy: -273.595 where: short stacking energy: -130.044 Base-Backbone interact. energy: -0.765 local terms energy: -132.833735 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -388.282297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.282297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.823135 (E_RNA) where: Base-Base interactions energy: -254.856 where: short stacking energy: -129.619 Base-Backbone interact. energy: -0.233 local terms energy: -133.733567 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -378.077926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.077926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.241249 (E_RNA) where: Base-Base interactions energy: -254.039 where: short stacking energy: -123.182 Base-Backbone interact. energy: -0.373 local terms energy: -123.829111 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -365.505107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.505107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.770726 (E_RNA) where: Base-Base interactions energy: -248.647 where: short stacking energy: -124.399 Base-Backbone interact. energy: 1.128 local terms energy: -119.251250 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -360.887113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.887113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.351459 (E_RNA) where: Base-Base interactions energy: -243.907 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.028 local terms energy: -117.416271 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -358.992357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.992357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.219870 (E_RNA) where: Base-Base interactions energy: -236.891 where: short stacking energy: -108.642 Base-Backbone interact. energy: -0.265 local terms energy: -122.064398 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -35.715 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -339.624202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.624202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.326711 (E_RNA) where: Base-Base interactions energy: -228.689 where: short stacking energy: -112.488 Base-Backbone interact. energy: 0.665 local terms energy: -112.302750 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -343.666329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.666329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.989218 (E_RNA) where: Base-Base interactions energy: -232.121 where: short stacking energy: -105.665 Base-Backbone interact. energy: 0.064 local terms energy: -111.932651 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -327.918193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.918193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.121812 (E_RNA) where: Base-Base interactions energy: -214.224 where: short stacking energy: -104.318 Base-Backbone interact. energy: -0.016 local terms energy: -114.881324 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 1.204 (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: 158 Temperature: 1.350000 Total energy: -334.890215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.890215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.273452 (E_RNA) where: Base-Base interactions energy: -228.870 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.136 local terms energy: -106.266944 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -33.161 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -397.135951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.135951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.109105 (E_RNA) where: Base-Base interactions energy: -265.660 where: short stacking energy: -131.838 Base-Backbone interact. energy: -0.157 local terms energy: -132.291266 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.973 (S_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: -390.743611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.743611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.593832 (E_RNA) where: Base-Base interactions energy: -262.729 where: short stacking energy: -130.341 Base-Backbone interact. energy: -1.121 local terms energy: -127.743368 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.850 (S_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: 159 Temperature: 1.000000 Total energy: -386.305341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.305341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.361957 (E_RNA) where: Base-Base interactions energy: -254.418 where: short stacking energy: -127.238 Base-Backbone interact. energy: -3.945 local terms energy: -128.999213 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -367.564156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.564156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.146122 (E_RNA) where: Base-Base interactions energy: -240.393 where: short stacking energy: -121.705 Base-Backbone interact. energy: -0.050 local terms energy: -127.702845 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -359.346248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.346248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.213452 (E_RNA) where: Base-Base interactions energy: -244.382 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.523 local terms energy: -115.308037 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -356.996825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.996825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.660031 (E_RNA) where: Base-Base interactions energy: -240.138 where: short stacking energy: -113.942 Base-Backbone interact. energy: -1.275 local terms energy: -117.246608 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 1.663 (S_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: 159 Temperature: 1.200000 Total energy: -345.499521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.499521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.330555 (E_RNA) where: Base-Base interactions energy: -234.728 where: short stacking energy: -112.611 Base-Backbone interact. energy: -0.061 local terms energy: -112.541318 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -336.945038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.945038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.659521 (E_RNA) where: Base-Base interactions energy: -222.473 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.024 local terms energy: -115.162606 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -31.718 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -321.935072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.935072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.901926 (E_RNA) where: Base-Base interactions energy: -211.371 where: short stacking energy: -100.502 Base-Backbone interact. energy: -0.213 local terms energy: -111.317939 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.967 (S_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: 159 Temperature: 1.350000 Total energy: -333.427603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.427603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.740256 (E_RNA) where: Base-Base interactions energy: -223.687 where: short stacking energy: -109.293 Base-Backbone interact. energy: -0.945 local terms energy: -112.108237 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 3.313 (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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -393.537285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.537285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.618203 (E_RNA) where: Base-Base interactions energy: -263.798 where: short stacking energy: -125.917 Base-Backbone interact. energy: -0.532 local terms energy: -129.288159 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -392.822083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.822083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.239958 (E_RNA) where: Base-Base interactions energy: -266.737 where: short stacking energy: -127.706 Base-Backbone interact. energy: -0.039 local terms energy: -126.463849 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -40.135 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: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -371.525842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.525842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.815305 (E_RNA) where: Base-Base interactions energy: -249.599 where: short stacking energy: -118.178 Base-Backbone interact. energy: -1.238 local terms energy: -120.977539 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -366.066772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.066772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.747065 (E_RNA) where: Base-Base interactions energy: -244.188 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.016 local terms energy: -122.542737 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -359.518194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.518194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.174897 (E_RNA) where: Base-Base interactions energy: -238.343 where: short stacking energy: -117.635 Base-Backbone interact. energy: -0.016 local terms energy: -121.815999 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -361.571241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.571241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.043856 (E_RNA) where: Base-Base interactions energy: -239.684 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.254 local terms energy: -122.106239 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -348.910444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.910444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.062336 (E_RNA) where: Base-Base interactions energy: -235.761 where: short stacking energy: -110.767 Base-Backbone interact. energy: -0.738 local terms energy: -114.563472 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 2.152 (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: 160 Temperature: 1.250000 Total energy: -340.598080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.598080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.503633 (E_RNA) where: Base-Base interactions energy: -227.755 where: short stacking energy: -113.366 Base-Backbone interact. energy: -1.016 local terms energy: -112.732672 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.906 (S_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: -323.225662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.225662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.564511 (E_RNA) where: Base-Base interactions energy: -209.283 where: short stacking energy: -103.731 Base-Backbone interact. energy: 0.664 local terms energy: -119.945684 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -327.956723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.956723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.638711 (E_RNA) where: Base-Base interactions energy: -227.336 where: short stacking energy: -104.497 Base-Backbone interact. energy: -0.008 local terms energy: -101.294671 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -400.373645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.373645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.543703 (E_RNA) where: Base-Base interactions energy: -260.044 where: short stacking energy: -127.036 Base-Backbone interact. energy: -0.096 local terms energy: -140.404429 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -391.855360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.855360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.458871 (E_RNA) where: Base-Base interactions energy: -257.759 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.872 local terms energy: -134.828190 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -374.100170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.100170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.683202 (E_RNA) where: Base-Base interactions energy: -245.100 where: short stacking energy: -112.869 Base-Backbone interact. energy: -0.706 local terms energy: -128.877675 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -37.941 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -363.172497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.172497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.137692 (E_RNA) where: Base-Base interactions energy: -241.693 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.604 local terms energy: -121.840713 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.965 (S_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: 161 Temperature: 1.100000 Total energy: -359.337622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.337622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.108742 (E_RNA) where: Base-Base interactions energy: -241.563 where: short stacking energy: -115.349 Base-Backbone interact. energy: -1.112 local terms energy: -117.433302 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -34.103 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: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -350.717666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.717666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.873853 (E_RNA) where: Base-Base interactions energy: -243.290 where: short stacking energy: -109.656 Base-Backbone interact. energy: -0.708 local terms energy: -106.875121 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -350.322285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.322285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.118799 (E_RNA) where: Base-Base interactions energy: -232.768 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.343 local terms energy: -118.007257 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -333.129998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.129998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.301475 (E_RNA) where: Base-Base interactions energy: -232.308 where: short stacking energy: -112.752 Base-Backbone interact. energy: -0.007 local terms energy: -100.985682 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -31.678 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -319.486992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.486992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.513164 (E_RNA) where: Base-Base interactions energy: -216.244 where: short stacking energy: -102.639 Base-Backbone interact. energy: -1.465 local terms energy: -102.804064 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 1.026 (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: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -307.084467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.084467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.481069 (E_RNA) where: Base-Base interactions energy: -206.902 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.365 local terms energy: -103.213683 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -405.800130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.800130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.230886 (E_RNA) where: Base-Base interactions energy: -261.352 where: short stacking energy: -135.290 Base-Backbone interact. energy: -0.749 local terms energy: -144.129457 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -389.463431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.463431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.239946 (E_RNA) where: Base-Base interactions energy: -258.942 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.027 local terms energy: -131.270166 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.777 (S_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: 162 Temperature: 1.000000 Total energy: -378.996882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.996882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.024109 (E_RNA) where: Base-Base interactions energy: -245.548 where: short stacking energy: -115.049 Base-Backbone interact. energy: -1.172 local terms energy: -132.304376 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -375.045346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.045346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.494791 (E_RNA) where: Base-Base interactions energy: -256.484 where: short stacking energy: -123.370 Base-Backbone interact. energy: -0.009 local terms energy: -119.002081 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -375.618943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.618943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.634570 (E_RNA) where: Base-Base interactions energy: -249.538 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.409 local terms energy: -126.687467 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -356.950719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.950719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.101950 (E_RNA) where: Base-Base interactions energy: -237.834 where: short stacking energy: -123.825 Base-Backbone interact. energy: -0.050 local terms energy: -121.218200 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 2.151 (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: 162 Temperature: 1.200000 Total energy: -347.336205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.336205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.153064 (E_RNA) where: Base-Base interactions energy: -237.851 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.339 local terms energy: -109.963149 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -344.489983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.489983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.838055 (E_RNA) where: Base-Base interactions energy: -225.423 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.051 local terms energy: -120.363638 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -332.728979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.728979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.999341 (E_RNA) where: Base-Base interactions energy: -229.661 where: short stacking energy: -112.500 Base-Backbone interact. energy: -0.596 local terms energy: -103.743020 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -310.854901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.854901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.279510 (E_RNA) where: Base-Base interactions energy: -211.809 where: short stacking energy: -102.346 Base-Backbone interact. energy: 0.193 local terms energy: -100.663870 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -393.032140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.032140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.239144 (E_RNA) where: Base-Base interactions energy: -264.558 where: short stacking energy: -124.127 Base-Backbone interact. energy: -0.413 local terms energy: -128.268546 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -385.010457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.010457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.679307 (E_RNA) where: Base-Base interactions energy: -249.895 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.002 local terms energy: -135.782119 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -372.605874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.605874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.200789 (E_RNA) where: Base-Base interactions energy: -242.682 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.639 local terms energy: -129.879727 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -37.440 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -371.941766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.941766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.854061 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.055 local terms energy: -126.640275 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 1.912 (S_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: -367.803407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.803407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.228859 (E_RNA) where: Base-Base interactions energy: -249.616 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.522 local terms energy: -120.090913 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -359.877191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.877191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.448723 (E_RNA) where: Base-Base interactions energy: -239.440 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.686 local terms energy: -122.322713 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 2.572 (S_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: 163 Temperature: 1.200000 Total energy: -353.251864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.251864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.577588 (E_RNA) where: Base-Base interactions energy: -235.210 where: short stacking energy: -114.484 Base-Backbone interact. energy: -0.449 local terms energy: -118.919192 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 1.326 (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: 163 Temperature: 1.250000 Total energy: -342.242433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.242433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.773213 (E_RNA) where: Base-Base interactions energy: -224.285 where: short stacking energy: -112.038 Base-Backbone interact. energy: -0.157 local terms energy: -118.331275 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -32.529 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -317.494968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.494968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.805642 (E_RNA) where: Base-Base interactions energy: -208.477 where: short stacking energy: -92.478 Base-Backbone interact. energy: 0.339 local terms energy: -110.667901 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -345.354376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.354376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.187298 (E_RNA) where: Base-Base interactions energy: -236.494 where: short stacking energy: -110.788 Base-Backbone interact. energy: -0.298 local terms energy: -109.395267 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -390.242591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.242591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.602756 (E_RNA) where: Base-Base interactions energy: -256.486 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.001 local terms energy: -134.115260 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -39.064 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -383.956330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.956330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.531740 (E_RNA) where: Base-Base interactions energy: -254.965 where: short stacking energy: -123.717 Base-Backbone interact. energy: -0.355 local terms energy: -130.212135 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 1.575 (S_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: 164 Temperature: 1.000000 Total energy: -387.340252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.340252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.966748 (E_RNA) where: Base-Base interactions energy: -258.262 where: short stacking energy: -129.190 Base-Backbone interact. energy: -1.203 local terms energy: -129.502211 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 1.626 (S_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: 164 Temperature: 1.050000 Total energy: -373.953156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.953156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.458367 (E_RNA) where: Base-Base interactions energy: -246.718 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.480 local terms energy: -127.260014 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -34.805 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -363.616216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.616216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.358310 (E_RNA) where: Base-Base interactions energy: -246.216 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.048 local terms energy: -119.093976 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 1.742 (S_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: -360.347863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.347863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.401035 (E_RNA) where: Base-Base interactions energy: -233.012 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.304 local terms energy: -128.084936 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -358.652463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.652463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.315537 (E_RNA) where: Base-Base interactions energy: -235.572 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.044 local terms energy: -124.699990 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 1.663 (S_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: 164 Temperature: 1.250000 Total energy: -342.626279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.626279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.292206 (E_RNA) where: Base-Base interactions energy: -220.627 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.006 local terms energy: -123.659850 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -337.971744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.971744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.854551 (E_RNA) where: Base-Base interactions energy: -231.155 where: short stacking energy: -114.132 Base-Backbone interact. energy: -0.174 local terms energy: -108.524898 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 1.883 (S_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: 164 Temperature: 1.350000 Total energy: -319.235312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.235312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.899617 (E_RNA) where: Base-Base interactions energy: -225.256 where: short stacking energy: -115.169 Base-Backbone interact. energy: -0.196 local terms energy: -97.447797 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -395.019442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.019442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.670797 (E_RNA) where: Base-Base interactions energy: -266.751 where: short stacking energy: -134.434 Base-Backbone interact. energy: 0.082 local terms energy: -129.001736 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -393.360393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.360393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.801916 (E_RNA) where: Base-Base interactions energy: -260.238 where: short stacking energy: -136.679 Base-Backbone interact. energy: 1.060 local terms energy: -134.623278 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -386.994462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.170670 (E_RNA) where: Base-Base interactions energy: -260.033 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.633 local terms energy: -126.505034 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -380.221244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.221244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.447301 (E_RNA) where: Base-Base interactions energy: -249.412 where: short stacking energy: -127.076 Base-Backbone interact. energy: 0.353 local terms energy: -131.387652 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -365.707103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.707103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.610664 (E_RNA) where: Base-Base interactions energy: -241.996 where: short stacking energy: -112.427 Base-Backbone interact. energy: -0.025 local terms energy: -124.589373 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -368.572943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.572943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.568080 (E_RNA) where: Base-Base interactions energy: -242.436 where: short stacking energy: -122.238 Base-Backbone interact. energy: -1.423 local terms energy: -125.709175 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -339.343948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.343948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.519959 (E_RNA) where: Base-Base interactions energy: -228.736 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.172 local terms energy: -111.611985 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -337.104509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.104509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.442345 (E_RNA) where: Base-Base interactions energy: -232.611 where: short stacking energy: -105.732 Base-Backbone interact. energy: -0.780 local terms energy: -106.051776 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 2.338 (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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -343.040786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.040786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.869974 (E_RNA) where: Base-Base interactions energy: -234.297 where: short stacking energy: -116.601 Base-Backbone interact. energy: 1.342 local terms energy: -110.914515 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -347.510035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.510035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.509041 (E_RNA) where: Base-Base interactions energy: -237.323 where: short stacking energy: -114.857 Base-Backbone interact. energy: -0.136 local terms energy: -111.050095 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.999 (S_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: 166 Temperature: 0.900000 Total energy: -392.347920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.347920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.062759 (E_RNA) where: Base-Base interactions energy: -258.742 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.064 local terms energy: -134.256448 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -388.311438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.311438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.829244 (E_RNA) where: Base-Base interactions energy: -258.623 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.524 local terms energy: -129.682277 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -387.510707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.510707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.782527 (E_RNA) where: Base-Base interactions energy: -258.795 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.095 local terms energy: -128.892209 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -371.514049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.514049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.041796 (E_RNA) where: Base-Base interactions energy: -257.378 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.081 local terms energy: -115.582426 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -369.962905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.962905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.661991 (E_RNA) where: Base-Base interactions energy: -246.065 where: short stacking energy: -120.542 Base-Backbone interact. energy: -0.022 local terms energy: -124.574508 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -368.857602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.857602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.924778 (E_RNA) where: Base-Base interactions energy: -250.327 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.198 local terms energy: -119.399450 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -336.252059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.252059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.006060 (E_RNA) where: Base-Base interactions energy: -222.846 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.301 local terms energy: -113.858750 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -342.786883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.786883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.352165 (E_RNA) where: Base-Base interactions energy: -234.273 where: short stacking energy: -116.965 Base-Backbone interact. energy: -1.181 local terms energy: -111.898375 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -340.821884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.821884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.673505 (E_RNA) where: Base-Base interactions energy: -227.827 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.706 local terms energy: -113.140864 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -323.524901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.524901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.429849 (E_RNA) where: Base-Base interactions energy: -218.397 where: short stacking energy: -108.216 Base-Backbone interact. energy: -0.546 local terms energy: -105.486364 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.905 (S_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: 167 Temperature: 0.900000 Total energy: -401.188167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.188167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.272201 (E_RNA) where: Base-Base interactions energy: -263.073 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.002 local terms energy: -139.196537 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 1.084 (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: 167 Temperature: 0.950000 Total energy: -383.215329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.215329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.952661 (E_RNA) where: Base-Base interactions energy: -261.236 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.047 local terms energy: -122.669064 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.737 (S_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: 167 Temperature: 1.000000 Total energy: -386.103779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.103779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.028562 (E_RNA) where: Base-Base interactions energy: -264.802 where: short stacking energy: -127.622 Base-Backbone interact. energy: 0.585 local terms energy: -122.810723 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -383.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.057879 (E_RNA) where: Base-Base interactions energy: -250.454 where: short stacking energy: -127.465 Base-Backbone interact. energy: -1.151 local terms energy: -133.452884 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 1.664 (S_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: 167 Temperature: 1.100000 Total energy: -362.327133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.327133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.061041 (E_RNA) where: Base-Base interactions energy: -244.308 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.190 local terms energy: -118.563398 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -362.369555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.369555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.193854 (E_RNA) where: Base-Base interactions energy: -246.258 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.038 local terms energy: -117.897871 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -353.462746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.462746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.982566 (E_RNA) where: Base-Base interactions energy: -228.106 where: short stacking energy: -107.785 Base-Backbone interact. energy: -0.575 local terms energy: -125.301727 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -345.785737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.785737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.952779 (E_RNA) where: Base-Base interactions energy: -240.402 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.862 local terms energy: -105.688662 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 1.167 (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: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -331.256255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.256255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.636914 (E_RNA) where: Base-Base interactions energy: -221.107 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.051 local terms energy: -111.479225 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 1.381 (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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -324.715014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.715014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.899698 (E_RNA) where: Base-Base interactions energy: -226.900 where: short stacking energy: -107.487 Base-Backbone interact. energy: -0.078 local terms energy: -99.921793 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -397.122075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.122075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.627118 (E_RNA) where: Base-Base interactions energy: -261.767 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.004 local terms energy: -137.856132 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 2.505 (S_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: 168 Temperature: 0.950000 Total energy: -383.796939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.796939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.188286 (E_RNA) where: Base-Base interactions energy: -254.102 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.456 local terms energy: -129.630491 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -378.728474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.728474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.114084 (E_RNA) where: Base-Base interactions energy: -252.037 where: short stacking energy: -125.721 Base-Backbone interact. energy: -0.007 local terms energy: -127.070817 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -371.696899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.696899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.938973 (E_RNA) where: Base-Base interactions energy: -252.663 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.353 local terms energy: -119.922811 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -372.805648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.805648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.904590 (E_RNA) where: Base-Base interactions energy: -248.138 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.010 local terms energy: -125.756603 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -351.496770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.496770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.443663 (E_RNA) where: Base-Base interactions energy: -235.332 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.026 local terms energy: -117.086515 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -347.257545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.257545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.348074 (E_RNA) where: Base-Base interactions energy: -231.830 where: short stacking energy: -113.481 Base-Backbone interact. energy: -0.001 local terms energy: -116.516376 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 1.091 (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: 168 Temperature: 1.250000 Total energy: -346.539113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.539113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.977467 (E_RNA) where: Base-Base interactions energy: -244.349 where: short stacking energy: -113.929 Base-Backbone interact. energy: 2.098 local terms energy: -104.726762 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -33.468 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: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -322.310221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.310221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.822531 (E_RNA) where: Base-Base interactions energy: -217.055 where: short stacking energy: -102.818 Base-Backbone interact. energy: -0.871 local terms energy: -105.895887 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 1.512 (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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -330.599920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.599920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.782196 (E_RNA) where: Base-Base interactions energy: -233.848 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.019 local terms energy: -97.914549 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -8.055 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 1.182 (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: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -392.927380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.927380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.372905 (E_RNA) where: Base-Base interactions energy: -258.358 where: short stacking energy: -124.482 Base-Backbone interact. energy: -0.058 local terms energy: -134.956626 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -389.299074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.299074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.073820 (E_RNA) where: Base-Base interactions energy: -255.361 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.544 local terms energy: -134.168812 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -385.668299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.668299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.725052 (E_RNA) where: Base-Base interactions energy: -256.882 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.010 local terms energy: -129.832197 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -372.317490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.317490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.915900 (E_RNA) where: Base-Base interactions energy: -244.383 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.007 local terms energy: -128.525632 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -38.571 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: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -359.610119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.610119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.047255 (E_RNA) where: Base-Base interactions energy: -241.800 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.496 local terms energy: -117.752001 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -363.804650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.804650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.255238 (E_RNA) where: Base-Base interactions energy: -249.020 where: short stacking energy: -122.136 Base-Backbone interact. energy: -0.977 local terms energy: -114.258250 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -338.541165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.541165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.671673 (E_RNA) where: Base-Base interactions energy: -222.205 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.640 local terms energy: -115.825749 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -331.714525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.714525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.451805 (E_RNA) where: Base-Base interactions energy: -223.145 where: short stacking energy: -104.603 Base-Backbone interact. energy: -0.115 local terms energy: -110.191692 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 1.737 (S_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: 169 Temperature: 1.300000 Total energy: -319.888248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.888248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.173874 (E_RNA) where: Base-Base interactions energy: -217.217 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.069 local terms energy: -103.887596 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 1.286 (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: 169 Temperature: 1.350000 Total energy: -331.546948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.546948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.818220 (E_RNA) where: Base-Base interactions energy: -218.697 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.174 local terms energy: -115.947458 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -389.848957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.848957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.814996 (E_RNA) where: Base-Base interactions energy: -257.185 where: short stacking energy: -128.885 Base-Backbone interact. energy: -0.419 local terms energy: -133.210222 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.966 (S_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: 170 Temperature: 0.950000 Total energy: -391.073869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.073869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.948841 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.155 local terms energy: -132.195171 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -381.807329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.807329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.040109 (E_RNA) where: Base-Base interactions energy: -257.580 where: short stacking energy: -125.831 Base-Backbone interact. energy: -0.021 local terms energy: -124.439651 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -34.965 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -381.121045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.121045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.642470 (E_RNA) where: Base-Base interactions energy: -254.841 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.230 local terms energy: -126.571755 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -365.726527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.726527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.227664 (E_RNA) where: Base-Base interactions energy: -242.484 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.039 local terms energy: -123.705022 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -348.454556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.454556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.929137 (E_RNA) where: Base-Base interactions energy: -245.222 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.127 local terms energy: -105.579854 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -353.223051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.223051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.425446 (E_RNA) where: Base-Base interactions energy: -239.208 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.320 local terms energy: -113.897064 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -340.329266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.329266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.519240 (E_RNA) where: Base-Base interactions energy: -233.458 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.576 local terms energy: -106.485608 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -28.887 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -318.621753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.621753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.205581 (E_RNA) where: Base-Base interactions energy: -216.288 where: short stacking energy: -99.909 Base-Backbone interact. energy: 0.960 local terms energy: -103.877931 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -327.761080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.761080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.762013 (E_RNA) where: Base-Base interactions energy: -222.918 where: short stacking energy: -105.686 Base-Backbone interact. energy: -0.149 local terms energy: -107.694660 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 3.001 (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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -396.563539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.563539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.738049 (E_RNA) where: Base-Base interactions energy: -266.326 where: short stacking energy: -130.475 Base-Backbone interact. energy: -0.579 local terms energy: -129.832597 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -36.511 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: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -388.060166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.060166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.541703 (E_RNA) where: Base-Base interactions energy: -257.754 where: short stacking energy: -130.335 Base-Backbone interact. energy: -0.004 local terms energy: -130.783714 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -386.176233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.176233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.727562 (E_RNA) where: Base-Base interactions energy: -258.832 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.012 local terms energy: -128.883089 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 1.551 (S_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: 171 Temperature: 1.050000 Total energy: -383.455424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.193139 (E_RNA) where: Base-Base interactions energy: -254.745 where: short stacking energy: -128.879 Base-Backbone interact. energy: -0.774 local terms energy: -128.674047 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -39.177 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: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -367.833047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.833047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.307624 (E_RNA) where: Base-Base interactions energy: -240.148 where: short stacking energy: -108.701 Base-Backbone interact. energy: -0.901 local terms energy: -127.258792 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -354.033789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.033789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.470350 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.291 local terms energy: -131.766926 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -347.982805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.982805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.461179 (E_RNA) where: Base-Base interactions energy: -232.799 where: short stacking energy: -111.742 Base-Backbone interact. energy: -0.198 local terms energy: -118.464480 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 3.478 (S_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: 171 Temperature: 1.250000 Total energy: -343.746106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.746106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.437939 (E_RNA) where: Base-Base interactions energy: -225.726 where: short stacking energy: -107.368 Base-Backbone interact. energy: 0.127 local terms energy: -118.839118 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -328.591791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.591791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.598242 (E_RNA) where: Base-Base interactions energy: -225.961 where: short stacking energy: -105.669 Base-Backbone interact. energy: -1.114 local terms energy: -102.523594 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 1.006 (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: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -323.643076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.643076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.601860 (E_RNA) where: Base-Base interactions energy: -220.108 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.523 local terms energy: -105.970927 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -399.859020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.859020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.346017 (E_RNA) where: Base-Base interactions energy: -260.624 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.003 local terms energy: -139.718835 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -39.405 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -381.800574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.800574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.800574 (E_RNA) where: Base-Base interactions energy: -255.223 where: short stacking energy: -119.045 Base-Backbone interact. energy: -0.028 local terms energy: -126.550123 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.000000 Total energy: -374.179177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.179177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.301952 (E_RNA) where: Base-Base interactions energy: -249.411 where: short stacking energy: -120.215 Base-Backbone interact. energy: -0.036 local terms energy: -125.854989 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 1.123 (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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -373.834969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.834969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.481075 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -130.548 Base-Backbone interact. energy: -0.044 local terms energy: -125.586496 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -380.505549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.505549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.659523 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -116.607 Base-Backbone interact. energy: -0.084 local terms energy: -127.725283 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -39.722 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -352.807880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.807880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.469200 (E_RNA) where: Base-Base interactions energy: -235.986 where: short stacking energy: -113.807 Base-Backbone interact. energy: 1.770 local terms energy: -119.253500 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -357.708174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.708174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.998000 (E_RNA) where: Base-Base interactions energy: -236.943 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.096 local terms energy: -120.959241 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -32.964 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -339.880096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.880096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.123188 (E_RNA) where: Base-Base interactions energy: -219.046 where: short stacking energy: -103.425 Base-Backbone interact. energy: -0.255 local terms energy: -121.822282 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -337.896805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.896805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.005144 (E_RNA) where: Base-Base interactions energy: -230.525 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.662 local terms energy: -106.817799 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -321.175997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.175997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.850222 (E_RNA) where: Base-Base interactions energy: -225.944 where: short stacking energy: -108.408 Base-Backbone interact. energy: -1.125 local terms energy: -94.781597 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -395.088157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.088157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.552342 (E_RNA) where: Base-Base interactions energy: -262.740 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.431 local terms energy: -132.381003 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -380.011362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.011362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.092665 (E_RNA) where: Base-Base interactions energy: -249.977 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.045 local terms energy: -131.070318 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -374.680579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.680579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.807010 (E_RNA) where: Base-Base interactions energy: -248.068 where: short stacking energy: -121.966 Base-Backbone interact. energy: 0.437 local terms energy: -128.176284 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -383.721375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.721375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.066679 (E_RNA) where: Base-Base interactions energy: -255.234 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.038 local terms energy: -131.794933 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 3.345 (S_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: 173 Temperature: 1.100000 Total energy: -367.934351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.934351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.957096 (E_RNA) where: Base-Base interactions energy: -246.857 where: short stacking energy: -123.596 Base-Backbone interact. energy: -0.084 local terms energy: -122.015721 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -364.550345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.550345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.241165 (E_RNA) where: Base-Base interactions energy: -237.157 where: short stacking energy: -116.748 Base-Backbone interact. energy: 2.251 local terms energy: -130.335221 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -345.312063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.312063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.197928 (E_RNA) where: Base-Base interactions energy: -219.707 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.392 local terms energy: -126.099403 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -353.397314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.397314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.946141 (E_RNA) where: Base-Base interactions energy: -234.811 where: short stacking energy: -123.816 Base-Backbone interact. energy: -1.211 local terms energy: -117.924326 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -326.403872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.403872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.753115 (E_RNA) where: Base-Base interactions energy: -220.355 where: short stacking energy: -102.450 Base-Backbone interact. energy: -0.708 local terms energy: -106.690345 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -305.539736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.539736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.340838 (E_RNA) where: Base-Base interactions energy: -202.142 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.213 local terms energy: -105.984944 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -390.797880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.797880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.979032 (E_RNA) where: Base-Base interactions energy: -262.920 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.322 local terms energy: -127.736920 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -384.227112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.227112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.205596 (E_RNA) where: Base-Base interactions energy: -257.045 where: short stacking energy: -124.494 Base-Backbone interact. energy: -0.060 local terms energy: -128.100444 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.978 (S_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: 174 Temperature: 1.000000 Total energy: -382.640047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.640047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.806004 (E_RNA) where: Base-Base interactions energy: -251.283 where: short stacking energy: -123.001 Base-Backbone interact. energy: -0.135 local terms energy: -131.387673 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -380.299854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.299854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.321414 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -126.157 Base-Backbone interact. energy: -1.233 local terms energy: -130.789098 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -369.333554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.333554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.810757 (E_RNA) where: Base-Base interactions energy: -249.533 where: short stacking energy: -117.146 Base-Backbone interact. energy: 1.587 local terms energy: -121.864734 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -353.517595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.517595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.930751 (E_RNA) where: Base-Base interactions energy: -234.422 where: short stacking energy: -115.776 Base-Backbone interact. energy: -1.585 local terms energy: -118.924130 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -350.321956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.321956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.770817 (E_RNA) where: Base-Base interactions energy: -228.666 where: short stacking energy: -110.959 Base-Backbone interact. energy: -0.002 local terms energy: -122.102519 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -368.558081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.558081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.855955 (E_RNA) where: Base-Base interactions energy: -244.600 where: short stacking energy: -115.039 Base-Backbone interact. energy: -0.001 local terms energy: -124.254658 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -336.876237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.876237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.493248 (E_RNA) where: Base-Base interactions energy: -227.074 where: short stacking energy: -117.268 Base-Backbone interact. energy: -0.060 local terms energy: -115.359395 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -328.256775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.256775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.585382 (E_RNA) where: Base-Base interactions energy: -224.945 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.017 local terms energy: -104.623434 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -387.384107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.384107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.720951 (E_RNA) where: Base-Base interactions energy: -259.851 where: short stacking energy: -124.764 Base-Backbone interact. energy: -0.653 local terms energy: -127.216241 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -386.402428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.402428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.630461 (E_RNA) where: Base-Base interactions energy: -254.027 where: short stacking energy: -118.232 Base-Backbone interact. energy: -0.765 local terms energy: -131.838232 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -388.876801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.876801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.985771 (E_RNA) where: Base-Base interactions energy: -268.653 where: short stacking energy: -132.598 Base-Backbone interact. energy: -0.061 local terms energy: -120.271928 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -369.563317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.563317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.158192 (E_RNA) where: Base-Base interactions energy: -248.353 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.436 local terms energy: -121.369498 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -359.919948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.919948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.228236 (E_RNA) where: Base-Base interactions energy: -239.605 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.084 local terms energy: -120.538439 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -368.886203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.886203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.921353 (E_RNA) where: Base-Base interactions energy: -251.074 where: short stacking energy: -119.886 Base-Backbone interact. energy: 0.035 local terms energy: -118.882534 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -351.371350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.371350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.696031 (E_RNA) where: Base-Base interactions energy: -232.746 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.094 local terms energy: -118.855689 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -34.916 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -332.794296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.794296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.338274 (E_RNA) where: Base-Base interactions energy: -230.447 where: short stacking energy: -110.536 Base-Backbone interact. energy: 0.235 local terms energy: -104.126796 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -323.493564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.493564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.175131 (E_RNA) where: Base-Base interactions energy: -210.243 where: short stacking energy: -98.560 Base-Backbone interact. energy: -0.177 local terms energy: -113.755162 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -313.032107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.032107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.024531 (E_RNA) where: Base-Base interactions energy: -213.441 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.188 local terms energy: -101.395363 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -391.181090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.181090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.292760 (E_RNA) where: Base-Base interactions energy: -262.865 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.130 local terms energy: -128.298359 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -388.880703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.880703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.162950 (E_RNA) where: Base-Base interactions energy: -257.734 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.709 local terms energy: -132.719616 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -376.961685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.961685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.520607 (E_RNA) where: Base-Base interactions energy: -246.822 where: short stacking energy: -122.841 Base-Backbone interact. energy: -1.794 local terms energy: -129.905036 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -378.872596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.872596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.843272 (E_RNA) where: Base-Base interactions energy: -247.418 where: short stacking energy: -120.932 Base-Backbone interact. energy: 0.617 local terms energy: -133.042455 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -368.227642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.227642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.140081 (E_RNA) where: Base-Base interactions energy: -249.432 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.329 local terms energy: -119.378489 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -338.267148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.267148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.645239 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -113.428 Base-Backbone interact. energy: -0.446 local terms energy: -118.080539 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -345.239496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.239496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.052367 (E_RNA) where: Base-Base interactions energy: -235.209 where: short stacking energy: -120.479 Base-Backbone interact. energy: -0.128 local terms energy: -111.715159 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 1.813 (S_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: 176 Temperature: 1.250000 Total energy: -331.142560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.142560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.141574 (E_RNA) where: Base-Base interactions energy: -227.572 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.095 local terms energy: -104.474766 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.999 (S_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: 176 Temperature: 1.300000 Total energy: -331.161590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.161590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.511945 (E_RNA) where: Base-Base interactions energy: -214.836 where: short stacking energy: -95.242 Base-Backbone interact. energy: -0.001 local terms energy: -116.674850 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -34.889 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -298.658275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.658275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.789297 (E_RNA) where: Base-Base interactions energy: -205.241 where: short stacking energy: -88.493 Base-Backbone interact. energy: -0.317 local terms energy: -97.231405 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -404.298320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.298320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.169954 (E_RNA) where: Base-Base interactions energy: -270.999 where: short stacking energy: -140.465 Base-Backbone interact. energy: 0.188 local terms energy: -134.359514 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -396.375704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.375704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.475569 (E_RNA) where: Base-Base interactions energy: -262.213 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.367 local terms energy: -133.895804 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -392.983276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.983276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.329604 (E_RNA) where: Base-Base interactions energy: -260.707 where: short stacking energy: -133.043 Base-Backbone interact. energy: -0.321 local terms energy: -133.301841 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -375.136312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.136312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.990233 (E_RNA) where: Base-Base interactions energy: -242.186 where: short stacking energy: -124.997 Base-Backbone interact. energy: -0.100 local terms energy: -133.704204 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.854 (S_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: 177 Temperature: 1.100000 Total energy: -365.079782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.079782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.735374 (E_RNA) where: Base-Base interactions energy: -238.581 where: short stacking energy: -116.493 Base-Backbone interact. energy: -2.091 local terms energy: -126.063223 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 1.656 (S_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: -349.905799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.905799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.685629 (E_RNA) where: Base-Base interactions energy: -232.148 where: short stacking energy: -118.097 Base-Backbone interact. energy: -0.278 local terms energy: -119.258972 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -343.139613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.139613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.864276 (E_RNA) where: Base-Base interactions energy: -236.442 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.073 local terms energy: -107.349188 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -336.080830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.080830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.458688 (E_RNA) where: Base-Base interactions energy: -221.597 where: short stacking energy: -108.175 Base-Backbone interact. energy: -0.839 local terms energy: -114.023143 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -34.275 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: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -346.698431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.698431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.813802 (E_RNA) where: Base-Base interactions energy: -233.417 where: short stacking energy: -126.071 Base-Backbone interact. energy: -0.003 local terms energy: -114.393043 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -315.932640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.932640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.934002 (E_RNA) where: Base-Base interactions energy: -220.014 where: short stacking energy: -101.145 Base-Backbone interact. energy: -0.002 local terms energy: -96.918833 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -396.870753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.870753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.069306 (E_RNA) where: Base-Base interactions energy: -268.656 where: short stacking energy: -136.573 Base-Backbone interact. energy: -0.001 local terms energy: -128.411602 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -392.799118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.799118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.284190 (E_RNA) where: Base-Base interactions energy: -255.751 where: short stacking energy: -129.776 Base-Backbone interact. energy: -3.094 local terms energy: -134.438802 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -36.608 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: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -360.826234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.826234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.423039 (E_RNA) where: Base-Base interactions energy: -246.059 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.748 local terms energy: -114.616865 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -388.971089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.971089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.050871 (E_RNA) where: Base-Base interactions energy: -256.462 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.413 local terms energy: -134.176801 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 2.080 (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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -363.132567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.132567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.688501 (E_RNA) where: Base-Base interactions energy: -249.829 where: short stacking energy: -114.013 Base-Backbone interact. energy: -0.007 local terms energy: -113.853009 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -350.453368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.453368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.454865 (E_RNA) where: Base-Base interactions energy: -229.845 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.978 local terms energy: -120.631369 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -345.110977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.110977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.734799 (E_RNA) where: Base-Base interactions energy: -228.947 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.081 local terms energy: -117.705994 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 1.624 (S_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: 178 Temperature: 1.250000 Total energy: -356.115242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.115242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.304523 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.038 local terms energy: -116.468448 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -338.432853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.432853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.721161 (E_RNA) where: Base-Base interactions energy: -226.837 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.343 local terms energy: -113.540861 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -339.052468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.052468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.934957 (E_RNA) where: Base-Base interactions energy: -224.596 where: short stacking energy: -108.605 Base-Backbone interact. energy: 0.776 local terms energy: -116.114127 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -392.147069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.147069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.431867 (E_RNA) where: Base-Base interactions energy: -269.580 where: short stacking energy: -132.532 Base-Backbone interact. energy: -0.022 local terms energy: -122.830018 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -36.478 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -395.598675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.598675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.896478 (E_RNA) where: Base-Base interactions energy: -263.703 where: short stacking energy: -132.292 Base-Backbone interact. energy: -2.352 local terms energy: -130.841542 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -388.232035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.232035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.305509 (E_RNA) where: Base-Base interactions energy: -262.563 where: short stacking energy: -129.130 Base-Backbone interact. energy: -0.129 local terms energy: -125.613618 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -369.734354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.734354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.214150 (E_RNA) where: Base-Base interactions energy: -243.757 where: short stacking energy: -121.224 Base-Backbone interact. energy: -0.261 local terms energy: -126.195887 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -33.807 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: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -373.933340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.933340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.466898 (E_RNA) where: Base-Base interactions energy: -252.253 where: short stacking energy: -128.129 Base-Backbone interact. energy: -0.769 local terms energy: -121.445415 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -372.595212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.595212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.410867 (E_RNA) where: Base-Base interactions energy: -244.591 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.680 local terms energy: -128.139912 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -340.999612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.999612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.445873 (E_RNA) where: Base-Base interactions energy: -225.325 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.205 local terms energy: -116.916417 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -341.473399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.473399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.421842 (E_RNA) where: Base-Base interactions energy: -234.404 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.204 local terms energy: -110.814526 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -320.880503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.880503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.444647 (E_RNA) where: Base-Base interactions energy: -214.030 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.321 local terms energy: -107.092666 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -323.592005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.592005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.438113 (E_RNA) where: Base-Base interactions energy: -225.742 where: short stacking energy: -106.537 Base-Backbone interact. energy: -0.376 local terms energy: -99.320699 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -395.620465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.620465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.100224 (E_RNA) where: Base-Base interactions energy: -256.944 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.675 local terms energy: -138.481407 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -38.935 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -385.299665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.299665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.096931 (E_RNA) where: Base-Base interactions energy: -256.261 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.358 local terms energy: -129.477993 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.797 (S_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: 180 Temperature: 1.000000 Total energy: -375.666785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.666785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.508469 (E_RNA) where: Base-Base interactions energy: -258.262 where: short stacking energy: -125.606 Base-Backbone interact. energy: 0.313 local terms energy: -118.558904 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -379.035818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.035818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.689837 (E_RNA) where: Base-Base interactions energy: -252.684 where: short stacking energy: -123.070 Base-Backbone interact. energy: -2.828 local terms energy: -126.178032 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 2.654 (S_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: 180 Temperature: 1.100000 Total energy: -370.893089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.893089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.573488 (E_RNA) where: Base-Base interactions energy: -250.213 where: short stacking energy: -119.277 Base-Backbone interact. energy: -0.006 local terms energy: -122.354188 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 1.680 (S_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: 180 Temperature: 1.150000 Total energy: -376.726425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.726425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.046363 (E_RNA) where: Base-Base interactions energy: -248.074 where: short stacking energy: -127.729 Base-Backbone interact. energy: -1.109 local terms energy: -128.862890 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -364.038663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.038663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.419875 (E_RNA) where: Base-Base interactions energy: -243.356 where: short stacking energy: -121.709 Base-Backbone interact. energy: -0.001 local terms energy: -122.062077 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 1.381 (S_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: -327.610959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.610959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.023224 (E_RNA) where: Base-Base interactions energy: -220.691 where: short stacking energy: -109.800 Base-Backbone interact. energy: 0.640 local terms energy: -107.972341 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -314.141272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.141272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.628447 (E_RNA) where: Base-Base interactions energy: -213.602 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.188 local terms energy: -100.837816 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -321.960752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.960752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.477524 (E_RNA) where: Base-Base interactions energy: -220.440 where: short stacking energy: -110.382 Base-Backbone interact. energy: -0.787 local terms energy: -104.250638 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -391.620162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.620162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.818957 (E_RNA) where: Base-Base interactions energy: -251.042 where: short stacking energy: -120.041 Base-Backbone interact. energy: -0.347 local terms energy: -140.429851 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -374.372304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.372304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.552442 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -123.580 Base-Backbone interact. energy: -0.419 local terms energy: -118.031582 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -35.517 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: 181 Temperature: 1.000000 Total energy: -365.657045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.657045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.259353 (E_RNA) where: Base-Base interactions energy: -251.872 where: short stacking energy: -124.181 Base-Backbone interact. energy: -0.009 local terms energy: -115.378354 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -373.693948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.693948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.073696 (E_RNA) where: Base-Base interactions energy: -254.826 where: short stacking energy: -120.307 Base-Backbone interact. energy: 0.094 local terms energy: -119.341259 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -372.061643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.061643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.941552 (E_RNA) where: Base-Base interactions energy: -249.255 where: short stacking energy: -125.567 Base-Backbone interact. energy: -0.823 local terms energy: -122.864033 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.880 (S_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: 181 Temperature: 1.150000 Total energy: -378.812304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.812304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.982992 (E_RNA) where: Base-Base interactions energy: -258.446 where: short stacking energy: -134.351 Base-Backbone interact. energy: 0.241 local terms energy: -120.777569 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -37.606 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -356.555179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.555179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.499499 (E_RNA) where: Base-Base interactions energy: -240.124 where: short stacking energy: -117.522 Base-Backbone interact. energy: -1.473 local terms energy: -117.902056 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 2.944 (S_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: -335.808361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.808361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.902502 (E_RNA) where: Base-Base interactions energy: -237.060 where: short stacking energy: -111.402 Base-Backbone interact. energy: -0.181 local terms energy: -99.660891 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -332.283266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.283266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.826840 (E_RNA) where: Base-Base interactions energy: -222.632 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.101 local terms energy: -110.094039 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -311.605375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.605375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.708041 (E_RNA) where: Base-Base interactions energy: -208.520 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.364 local terms energy: -106.823854 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 4.103 (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: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -382.634698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.634698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.779750 (E_RNA) where: Base-Base interactions energy: -250.520 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.223 local terms energy: -132.035933 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -36.498 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: 182 Temperature: 0.950000 Total energy: -392.272084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.272084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.436928 (E_RNA) where: Base-Base interactions energy: -259.160 where: short stacking energy: -127.681 Base-Backbone interact. energy: -1.345 local terms energy: -131.932230 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -377.718155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.718155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.568190 (E_RNA) where: Base-Base interactions energy: -261.521 where: short stacking energy: -122.958 Base-Backbone interact. energy: -0.062 local terms energy: -116.985299 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -360.084232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.084232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.187299 (E_RNA) where: Base-Base interactions energy: -245.265 where: short stacking energy: -115.335 Base-Backbone interact. energy: -1.479 local terms energy: -114.443757 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -364.133932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.133932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.953369 (E_RNA) where: Base-Base interactions energy: -243.575 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.184 local terms energy: -121.193608 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -367.135837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.135837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.736226 (E_RNA) where: Base-Base interactions energy: -243.461 where: short stacking energy: -117.322 Base-Backbone interact. energy: -0.312 local terms energy: -123.963470 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -35.830 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: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -349.980033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.980033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442068 (E_RNA) where: Base-Base interactions energy: -232.086 where: short stacking energy: -109.404 Base-Backbone interact. energy: -0.026 local terms energy: -119.329853 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 1.462 (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: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -343.852387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.852387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.042997 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -107.706 Base-Backbone interact. energy: 0.526 local terms energy: -112.216759 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -308.869210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.869210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.532875 (E_RNA) where: Base-Base interactions energy: -214.416 where: short stacking energy: -100.209 Base-Backbone interact. energy: -0.065 local terms energy: -95.051892 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -319.838774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.838774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.392306 (E_RNA) where: Base-Base interactions energy: -214.726 where: short stacking energy: -94.148 Base-Backbone interact. energy: -0.273 local terms energy: -105.393752 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -389.414637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.414637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.728959 (E_RNA) where: Base-Base interactions energy: -262.389 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.012 local terms energy: -128.328132 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -388.450164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.450164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.647283 (E_RNA) where: Base-Base interactions energy: -255.194 where: short stacking energy: -124.628 Base-Backbone interact. energy: -0.050 local terms energy: -133.403325 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -36.847 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -387.152273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.152273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.725097 (E_RNA) where: Base-Base interactions energy: -253.771 where: short stacking energy: -122.126 Base-Backbone interact. energy: -0.672 local terms energy: -133.281871 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -373.384243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.384243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.588562 (E_RNA) where: Base-Base interactions energy: -249.486 where: short stacking energy: -116.957 Base-Backbone interact. energy: -0.231 local terms energy: -123.870885 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -367.228900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.228900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.255461 (E_RNA) where: Base-Base interactions energy: -248.935 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.311 local terms energy: -119.009463 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 1.027 (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: 183 Temperature: 1.150000 Total energy: -343.638287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.638287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.133657 (E_RNA) where: Base-Base interactions energy: -231.692 where: short stacking energy: -103.785 Base-Backbone interact. energy: -2.373 local terms energy: -112.069309 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -346.782806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.782806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.836319 (E_RNA) where: Base-Base interactions energy: -234.812 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.887 local terms energy: -112.136422 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -340.728264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.728264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.213091 (E_RNA) where: Base-Base interactions energy: -226.826 where: short stacking energy: -110.937 Base-Backbone interact. energy: -0.013 local terms energy: -114.374259 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -330.548403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.548403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.953557 (E_RNA) where: Base-Base interactions energy: -226.553 where: short stacking energy: -107.834 Base-Backbone interact. energy: -0.493 local terms energy: -103.907279 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -327.385154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.385154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.799579 (E_RNA) where: Base-Base interactions energy: -212.296 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.252 local terms energy: -117.252003 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -401.732293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.732293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.936032 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.047 local terms energy: -137.210155 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -388.285792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.285792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.930033 (E_RNA) where: Base-Base interactions energy: -258.290 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.048 local terms energy: -130.592155 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -40.744 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -373.514733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.514733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.221085 (E_RNA) where: Base-Base interactions energy: -251.632 where: short stacking energy: -129.834 Base-Backbone interact. energy: -0.025 local terms energy: -123.563749 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 1.706 (S_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: 184 Temperature: 1.050000 Total energy: -380.706172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.706172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.625070 (E_RNA) where: Base-Base interactions energy: -258.437 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.435 local terms energy: -122.752884 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -361.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.026744 (E_RNA) where: Base-Base interactions energy: -241.758 where: short stacking energy: -116.899 Base-Backbone interact. energy: -0.623 local terms energy: -120.645762 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -353.180631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.180631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.417958 (E_RNA) where: Base-Base interactions energy: -236.426 where: short stacking energy: -112.200 Base-Backbone interact. energy: -0.260 local terms energy: -117.731641 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 1.237 (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: 184 Temperature: 1.200000 Total energy: -364.966164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.966164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.036218 (E_RNA) where: Base-Base interactions energy: -250.635 where: short stacking energy: -114.764 Base-Backbone interact. energy: -1.394 local terms energy: -113.007397 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -335.785835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.785835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.614578 (E_RNA) where: Base-Base interactions energy: -227.346 where: short stacking energy: -115.311 Base-Backbone interact. energy: -0.416 local terms energy: -109.852656 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -341.487730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.487730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.298496 (E_RNA) where: Base-Base interactions energy: -227.818 where: short stacking energy: -113.090 Base-Backbone interact. energy: -0.406 local terms energy: -114.075115 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -322.453739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.453739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.888795 (E_RNA) where: Base-Base interactions energy: -219.386 where: short stacking energy: -94.495 Base-Backbone interact. energy: 0.218 local terms energy: -103.721233 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -30.674 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -403.793345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.793345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.903834 (E_RNA) where: Base-Base interactions energy: -265.963 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.467 local terms energy: -138.473577 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -388.012211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.012211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.623826 (E_RNA) where: Base-Base interactions energy: -256.663 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.414 local terms energy: -132.546499 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 1.612 (S_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: 185 Temperature: 1.000000 Total energy: -383.705607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.705607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.281984 (E_RNA) where: Base-Base interactions energy: -254.863 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.132 local terms energy: -129.287539 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -35.585 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -374.462724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.462724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.327198 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -125.452 Base-Backbone interact. energy: -0.049 local terms energy: -128.490950 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.864 (S_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: -370.590669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.590669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.190228 (E_RNA) where: Base-Base interactions energy: -235.879 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.527 local terms energy: -135.783419 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 1.600 (S_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: 185 Temperature: 1.150000 Total energy: -351.452526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.452526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.799968 (E_RNA) where: Base-Base interactions energy: -242.786 where: short stacking energy: -108.550 Base-Backbone interact. energy: -0.281 local terms energy: -108.732997 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -36.194 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -345.623559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.623559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.775724 (E_RNA) where: Base-Base interactions energy: -235.762 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.086 local terms energy: -110.927415 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 1.152 (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: 185 Temperature: 1.250000 Total energy: -339.572734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.572734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.326343 (E_RNA) where: Base-Base interactions energy: -224.810 where: short stacking energy: -116.210 Base-Backbone interact. energy: 0.856 local terms energy: -117.373041 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -345.652712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.652712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.742391 (E_RNA) where: Base-Base interactions energy: -236.370 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.591 local terms energy: -109.781704 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -317.966598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.966598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.355843 (E_RNA) where: Base-Base interactions energy: -215.893 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.017 local terms energy: -103.445258 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -6.210 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -398.696279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.696279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.703997 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -138.012 Base-Backbone interact. energy: -0.252 local terms energy: -138.271284 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -390.758207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.758207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.396326 (E_RNA) where: Base-Base interactions energy: -251.988 where: short stacking energy: -128.574 Base-Backbone interact. energy: -0.199 local terms energy: -139.208782 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -375.375948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.375948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.438135 (E_RNA) where: Base-Base interactions energy: -253.847 where: short stacking energy: -123.157 Base-Backbone interact. energy: -0.718 local terms energy: -120.872358 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -34.539 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -365.272879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.272879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.697274 (E_RNA) where: Base-Base interactions energy: -244.682 where: short stacking energy: -117.231 Base-Backbone interact. energy: -0.308 local terms energy: -120.707038 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -367.474897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.474897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.779411 (E_RNA) where: Base-Base interactions energy: -243.198 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.267 local terms energy: -124.314144 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -359.950934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.950934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.585793 (E_RNA) where: Base-Base interactions energy: -240.106 where: short stacking energy: -122.520 Base-Backbone interact. energy: -0.590 local terms energy: -119.889524 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -359.652027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.652027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.151611 (E_RNA) where: Base-Base interactions energy: -239.041 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.029 local terms energy: -122.081993 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -340.591468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.591468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.266104 (E_RNA) where: Base-Base interactions energy: -227.521 where: short stacking energy: -107.842 Base-Backbone interact. energy: -0.019 local terms energy: -114.725940 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 1.675 (S_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: 186 Temperature: 1.300000 Total energy: -337.222713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.222713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.475587 (E_RNA) where: Base-Base interactions energy: -227.530 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.414 local terms energy: -109.530953 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -311.719972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.719972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.393265 (E_RNA) where: Base-Base interactions energy: -207.601 where: short stacking energy: -98.988 Base-Backbone interact. energy: -0.243 local terms energy: -104.549507 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -388.667588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.667588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.466852 (E_RNA) where: Base-Base interactions energy: -253.979 where: short stacking energy: -127.847 Base-Backbone interact. energy: -0.110 local terms energy: -135.377519 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -38.599 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -385.640401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.640401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.697694 (E_RNA) where: Base-Base interactions energy: -261.989 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.060 local terms energy: -123.648684 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -33.062 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: 187 Temperature: 1.000000 Total energy: -382.007301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.007301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.138481 (E_RNA) where: Base-Base interactions energy: -251.291 where: short stacking energy: -125.982 Base-Backbone interact. energy: -0.682 local terms energy: -131.165548 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -370.069806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.069806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.249001 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -120.697 Base-Backbone interact. energy: 0.659 local terms energy: -118.929510 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.179 (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: 187 Temperature: 1.100000 Total energy: -369.916533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.916533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.281459 (E_RNA) where: Base-Base interactions energy: -254.560 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.208 local terms energy: -115.513908 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -363.746876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.746876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.741756 (E_RNA) where: Base-Base interactions energy: -237.934 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.132 local terms energy: -126.675639 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.995 (S_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: 187 Temperature: 1.200000 Total energy: -342.857680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.857680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265576 (E_RNA) where: Base-Base interactions energy: -238.087 where: short stacking energy: -112.642 Base-Backbone interact. energy: 1.387 local terms energy: -107.565557 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -336.240563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.240563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.495208 (E_RNA) where: Base-Base interactions energy: -229.553 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.182 local terms energy: -107.760158 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -330.949664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.949664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.700784 (E_RNA) where: Base-Base interactions energy: -216.535 where: short stacking energy: -105.157 Base-Backbone interact. energy: -0.339 local terms energy: -114.827310 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -31.596 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: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -313.366221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.366221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.378714 (E_RNA) where: Base-Base interactions energy: -209.822 where: short stacking energy: -113.154 Base-Backbone interact. energy: -0.880 local terms energy: -103.676109 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -396.294300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.294300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.150129 (E_RNA) where: Base-Base interactions energy: -269.312 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.229 local terms energy: -127.608730 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -381.227808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.227808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.100850 (E_RNA) where: Base-Base interactions energy: -259.602 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.072 local terms energy: -123.426953 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 1.873 (S_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: -375.937807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.937807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.000887 (E_RNA) where: Base-Base interactions energy: -249.989 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.022 local terms energy: -129.989938 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -388.829566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.829566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.870321 (E_RNA) where: Base-Base interactions energy: -256.545 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.532 local terms energy: -132.793878 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -361.832850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.832850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.865419 (E_RNA) where: Base-Base interactions energy: -241.397 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.385 local terms energy: -121.083269 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -359.344947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.344947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.726421 (E_RNA) where: Base-Base interactions energy: -236.973 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.353 local terms energy: -122.400643 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -370.217966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.217966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.476038 (E_RNA) where: Base-Base interactions energy: -243.637 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.325 local terms energy: -126.513659 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -36.901 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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -315.776104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.776104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.247878 (E_RNA) where: Base-Base interactions energy: -217.243 where: short stacking energy: -102.539 Base-Backbone interact. energy: -0.220 local terms energy: -99.784171 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -345.151953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.151953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.622858 (E_RNA) where: Base-Base interactions energy: -232.691 where: short stacking energy: -105.752 Base-Backbone interact. energy: -0.212 local terms energy: -114.719616 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -299.168574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.168574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.126238 (E_RNA) where: Base-Base interactions energy: -203.786 where: short stacking energy: -97.418 Base-Backbone interact. energy: -0.558 local terms energy: -96.782754 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 1.958 (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: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -394.834404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.834404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.290069 (E_RNA) where: Base-Base interactions energy: -261.447 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.006 local terms energy: -133.837328 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -40.322 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -393.870836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.870836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.401055 (E_RNA) where: Base-Base interactions energy: -266.172 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.023 local terms energy: -128.205795 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -377.454215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.454215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.759389 (E_RNA) where: Base-Base interactions energy: -249.699 where: short stacking energy: -126.347 Base-Backbone interact. energy: -0.030 local terms energy: -128.031058 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -379.806029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.806029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.465939 (E_RNA) where: Base-Base interactions energy: -255.902 where: short stacking energy: -125.095 Base-Backbone interact. energy: -0.363 local terms energy: -124.200700 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -37.550 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: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -364.229494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.229494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.410054 (E_RNA) where: Base-Base interactions energy: -239.543 where: short stacking energy: -116.705 Base-Backbone interact. energy: -2.146 local terms energy: -123.720715 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 1.181 (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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -358.373417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.373417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.727659 (E_RNA) where: Base-Base interactions energy: -238.993 where: short stacking energy: -114.384 Base-Backbone interact. energy: -0.072 local terms energy: -119.662559 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -355.285806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.285806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.836288 (E_RNA) where: Base-Base interactions energy: -241.950 where: short stacking energy: -108.148 Base-Backbone interact. energy: -0.247 local terms energy: -113.638901 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -30.532 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -351.579646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.579646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.187256 (E_RNA) where: Base-Base interactions energy: -236.632 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.630 local terms energy: -114.925554 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -33.394 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -319.570997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.570997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.626914 (E_RNA) where: Base-Base interactions energy: -210.774 where: short stacking energy: -101.008 Base-Backbone interact. energy: -0.819 local terms energy: -109.033892 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -299.487646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.487646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.661919 (E_RNA) where: Base-Base interactions energy: -193.600 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.139 local terms energy: -113.922783 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 8.174 (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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -395.080418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.080418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.503303 (E_RNA) where: Base-Base interactions energy: -265.193 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.021 local terms energy: -130.289369 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -40.500 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -385.604891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.604891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.393838 (E_RNA) where: Base-Base interactions energy: -259.249 where: short stacking energy: -126.739 Base-Backbone interact. energy: -0.425 local terms energy: -126.719384 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.789 (S_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: -372.975376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.975376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.578358 (E_RNA) where: Base-Base interactions energy: -245.000 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.078 local terms energy: -128.500721 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -368.659438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.659438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.047308 (E_RNA) where: Base-Base interactions energy: -256.216 where: short stacking energy: -116.468 Base-Backbone interact. energy: -0.008 local terms energy: -112.822857 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -31.051 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: 190 Temperature: 1.100000 Total energy: -377.748067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.748067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.919643 (E_RNA) where: Base-Base interactions energy: -256.826 where: short stacking energy: -122.149 Base-Backbone interact. energy: -0.557 local terms energy: -120.536217 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -32.919 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -354.858642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.858642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.037789 (E_RNA) where: Base-Base interactions energy: -238.071 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.165 local terms energy: -117.800984 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 1.179 (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: 190 Temperature: 1.200000 Total energy: -345.055479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.055479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.164431 (E_RNA) where: Base-Base interactions energy: -226.534 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.028 local terms energy: -119.601850 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -350.491361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.491361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.159216 (E_RNA) where: Base-Base interactions energy: -233.569 where: short stacking energy: -107.491 Base-Backbone interact. energy: 0.830 local terms energy: -118.421139 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -311.441214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.441214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.142009 (E_RNA) where: Base-Base interactions energy: -216.895 where: short stacking energy: -110.221 Base-Backbone interact. energy: 2.191 local terms energy: -101.437705 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -307.854351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.854351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.825788 (E_RNA) where: Base-Base interactions energy: -198.763 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.048 local terms energy: -111.014646 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -390.081906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.081906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027193 (E_RNA) where: Base-Base interactions energy: -259.211 where: short stacking energy: -116.052 Base-Backbone interact. energy: -1.476 local terms energy: -131.340973 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -394.239727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.239727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.516080 (E_RNA) where: Base-Base interactions energy: -259.107 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.250 local terms energy: -135.159053 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -377.994713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.994713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.568188 (E_RNA) where: Base-Base interactions energy: -248.956 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.266 local terms energy: -129.346181 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -376.561861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.561861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.040541 (E_RNA) where: Base-Base interactions energy: -247.163 where: short stacking energy: -127.772 Base-Backbone interact. energy: -0.130 local terms energy: -129.747405 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -38.306 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -374.153809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.153809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.499723 (E_RNA) where: Base-Base interactions energy: -245.362 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.018 local terms energy: -130.119559 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 1.346 (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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -345.551954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.551954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.380670 (E_RNA) where: Base-Base interactions energy: -228.655 where: short stacking energy: -112.920 Base-Backbone interact. energy: -1.062 local terms energy: -117.664165 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -358.517303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.517303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.595153 (E_RNA) where: Base-Base interactions energy: -246.572 where: short stacking energy: -111.594 Base-Backbone interact. energy: -0.001 local terms energy: -112.022066 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -328.136957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.136957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.135286 (E_RNA) where: Base-Base interactions energy: -216.985 where: short stacking energy: -108.155 Base-Backbone interact. energy: -0.111 local terms energy: -112.038835 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -339.045822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.045822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.489876 (E_RNA) where: Base-Base interactions energy: -234.594 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.308 local terms energy: -106.587868 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -325.820033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.820033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.977097 (E_RNA) where: Base-Base interactions energy: -217.183 where: short stacking energy: -109.109 Base-Backbone interact. energy: 1.281 local terms energy: -111.075289 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 1.157 (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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -394.914700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.914700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.050100 (E_RNA) where: Base-Base interactions energy: -260.243 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.222 local terms energy: -134.584694 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -387.799640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.799640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.056814 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -126.368 Base-Backbone interact. energy: 1.172 local terms energy: -131.143917 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -386.157988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.157988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.195660 (E_RNA) where: Base-Base interactions energy: -257.627 where: short stacking energy: -126.769 Base-Backbone interact. energy: -0.803 local terms energy: -128.765512 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -393.535590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.535590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.795679 (E_RNA) where: Base-Base interactions energy: -270.782 where: short stacking energy: -129.934 Base-Backbone interact. energy: -0.623 local terms energy: -122.391035 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -371.334669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.334669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.576218 (E_RNA) where: Base-Base interactions energy: -256.788 where: short stacking energy: -123.210 Base-Backbone interact. energy: -0.606 local terms energy: -114.181648 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -37.764 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: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -357.657515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.657515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.474138 (E_RNA) where: Base-Base interactions energy: -235.178 where: short stacking energy: -111.179 Base-Backbone interact. energy: -1.039 local terms energy: -122.257288 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -353.490309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.490309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.818127 (E_RNA) where: Base-Base interactions energy: -240.670 where: short stacking energy: -115.753 Base-Backbone interact. energy: -0.219 local terms energy: -114.929502 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -351.462360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.462360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.450697 (E_RNA) where: Base-Base interactions energy: -238.481 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.080 local terms energy: -113.889384 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.988 (S_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: -334.879894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.879894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.501054 (E_RNA) where: Base-Base interactions energy: -224.283 where: short stacking energy: -107.167 Base-Backbone interact. energy: -0.015 local terms energy: -113.203143 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 2.621 (S_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: -345.476367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.476367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.029323 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -114.247 Base-Backbone interact. energy: -0.424 local terms energy: -115.260643 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -399.733131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.733131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.961157 (E_RNA) where: Base-Base interactions energy: -265.470 where: short stacking energy: -134.784 Base-Backbone interact. energy: 1.069 local terms energy: -135.559536 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -383.527581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.527581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.770172 (E_RNA) where: Base-Base interactions energy: -252.624 where: short stacking energy: -129.107 Base-Backbone interact. energy: 0.327 local terms energy: -132.473203 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -383.239933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.239933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.328139 (E_RNA) where: Base-Base interactions energy: -253.128 where: short stacking energy: -133.048 Base-Backbone interact. energy: -0.234 local terms energy: -130.965927 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -383.441335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.441335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.082166 (E_RNA) where: Base-Base interactions energy: -260.142 where: short stacking energy: -126.448 Base-Backbone interact. energy: -0.132 local terms energy: -123.808873 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -379.961820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.961820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.564208 (E_RNA) where: Base-Base interactions energy: -253.242 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.815 local terms energy: -126.507922 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -360.163930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.163930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.358737 (E_RNA) where: Base-Base interactions energy: -240.420 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.061 local terms energy: -119.878281 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -347.277706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.277706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.616087 (E_RNA) where: Base-Base interactions energy: -237.698 where: short stacking energy: -111.224 Base-Backbone interact. energy: -0.003 local terms energy: -110.914794 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -341.450636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.450636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.795407 (E_RNA) where: Base-Base interactions energy: -229.339 where: short stacking energy: -111.824 Base-Backbone interact. energy: -0.103 local terms energy: -112.352707 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -332.755082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.755082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.980675 (E_RNA) where: Base-Base interactions energy: -221.883 where: short stacking energy: -107.604 Base-Backbone interact. energy: 0.249 local terms energy: -111.347409 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -30.206 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -324.244382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.244382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.240931 (E_RNA) where: Base-Base interactions energy: -218.813 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.020 local terms energy: -106.408361 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -400.566462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.566462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.613056 (E_RNA) where: Base-Base interactions energy: -270.443 where: short stacking energy: -128.235 Base-Backbone interact. energy: -0.005 local terms energy: -130.164940 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -397.905654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.905654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.410781 (E_RNA) where: Base-Base interactions energy: -263.096 where: short stacking energy: -133.513 Base-Backbone interact. energy: -0.414 local terms energy: -135.900797 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -371.469943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.469943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.169939 (E_RNA) where: Base-Base interactions energy: -239.203 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.620 local terms energy: -132.347386 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -382.215800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.215800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.522036 (E_RNA) where: Base-Base interactions energy: -251.571 where: short stacking energy: -125.333 Base-Backbone interact. energy: 0.078 local terms energy: -132.028629 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -362.932352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.932352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.240812 (E_RNA) where: Base-Base interactions energy: -247.404 where: short stacking energy: -121.016 Base-Backbone interact. energy: -0.039 local terms energy: -115.798021 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -349.915631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.915631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.317510 (E_RNA) where: Base-Base interactions energy: -231.836 where: short stacking energy: -116.243 Base-Backbone interact. energy: -0.004 local terms energy: -118.477331 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -352.874729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.874729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.722587 (E_RNA) where: Base-Base interactions energy: -240.989 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.811 local terms energy: -112.922567 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 1.848 (S_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: 194 Temperature: 1.250000 Total energy: -348.984822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.984822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.474574 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -112.360 Base-Backbone interact. energy: -0.300 local terms energy: -117.675670 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -35.127 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -323.551690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.551690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.215880 (E_RNA) where: Base-Base interactions energy: -228.446 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.278 local terms energy: -98.492797 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 3.664 (S_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: 194 Temperature: 1.350000 Total energy: -321.244501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.244501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.805204 (E_RNA) where: Base-Base interactions energy: -219.263 where: short stacking energy: -105.407 Base-Backbone interact. energy: 1.452 local terms energy: -104.994133 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 1.561 (S_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: -395.040878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.040878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.207241 (E_RNA) where: Base-Base interactions energy: -257.557 where: short stacking energy: -127.227 Base-Backbone interact. energy: -0.425 local terms energy: -137.224350 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -41.049 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -386.665520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.665520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.601233 (E_RNA) where: Base-Base interactions energy: -261.668 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.013 local terms energy: -125.919978 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -381.341967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.341967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.895274 (E_RNA) where: Base-Base interactions energy: -247.424 where: short stacking energy: -125.354 Base-Backbone interact. energy: -0.005 local terms energy: -134.466823 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -375.491451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.491451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.493487 (E_RNA) where: Base-Base interactions energy: -246.893 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.203 local terms energy: -129.397127 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 1.002 (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: 195 Temperature: 1.100000 Total energy: -361.783155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.783155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.280582 (E_RNA) where: Base-Base interactions energy: -241.880 where: short stacking energy: -115.452 Base-Backbone interact. energy: -0.353 local terms energy: -120.047946 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -365.915690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.915690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.421332 (E_RNA) where: Base-Base interactions energy: -243.734 where: short stacking energy: -121.629 Base-Backbone interact. energy: -0.344 local terms energy: -122.343703 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -36.531 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -343.678917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.678917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.756407 (E_RNA) where: Base-Base interactions energy: -239.463 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.080 local terms energy: -106.213606 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -333.292293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.292293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.543611 (E_RNA) where: Base-Base interactions energy: -226.874 where: short stacking energy: -111.978 Base-Backbone interact. energy: 0.395 local terms energy: -108.065387 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -276.263995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.263995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.235298 (E_RNA) where: Base-Base interactions energy: -189.523 where: short stacking energy: -99.230 Base-Backbone interact. energy: -1.158 local terms energy: -88.554927 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 2.971 (S_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: 195 Temperature: 1.350000 Total energy: -323.882632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.882632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.424134 (E_RNA) where: Base-Base interactions energy: -229.361 where: short stacking energy: -104.529 Base-Backbone interact. energy: 0.196 local terms energy: -95.259113 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -393.387755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.387755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.176688 (E_RNA) where: Base-Base interactions energy: -261.810 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.315 local terms energy: -132.051326 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.789 (S_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: 196 Temperature: 0.950000 Total energy: -392.704967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.704967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.575549 (E_RNA) where: Base-Base interactions energy: -262.360 where: short stacking energy: -131.059 Base-Backbone interact. energy: -0.161 local terms energy: -131.054808 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -386.386209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.386209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.096350 (E_RNA) where: Base-Base interactions energy: -260.125 where: short stacking energy: -127.028 Base-Backbone interact. energy: -1.325 local terms energy: -126.645996 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. 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: -382.360164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.360164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.724853 (E_RNA) where: Base-Base interactions energy: -257.386 where: short stacking energy: -130.293 Base-Backbone interact. energy: -0.053 local terms energy: -125.285767 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -369.800428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.800428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.987227 (E_RNA) where: Base-Base interactions energy: -245.451 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.135 local terms energy: -125.400946 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 1.187 (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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -352.524887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.524887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.102376 (E_RNA) where: Base-Base interactions energy: -233.795 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.621 local terms energy: -118.686019 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -342.174491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.174491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.526243 (E_RNA) where: Base-Base interactions energy: -234.719 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.444 local terms energy: -108.362544 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -331.230682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.230682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.587428 (E_RNA) where: Base-Base interactions energy: -227.401 where: short stacking energy: -105.866 Base-Backbone interact. energy: -0.001 local terms energy: -108.184871 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -329.455694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.455694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.961446 (E_RNA) where: Base-Base interactions energy: -220.841 where: short stacking energy: -107.910 Base-Backbone interact. energy: -0.032 local terms energy: -110.088009 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -331.503619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.503619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.033118 (E_RNA) where: Base-Base interactions energy: -213.308 where: short stacking energy: -103.110 Base-Backbone interact. energy: -0.077 local terms energy: -118.648014 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -400.582596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.582596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.989757 (E_RNA) where: Base-Base interactions energy: -262.211 where: short stacking energy: -132.517 Base-Backbone interact. energy: -0.820 local terms energy: -137.958565 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -40.854 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: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -380.872106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.872106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.372574 (E_RNA) where: Base-Base interactions energy: -252.866 where: short stacking energy: -128.640 Base-Backbone interact. energy: -0.632 local terms energy: -127.875349 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -373.985329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.985329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.225167 (E_RNA) where: Base-Base interactions energy: -241.036 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.149 local terms energy: -133.040855 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -367.888648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.888648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.116170 (E_RNA) where: Base-Base interactions energy: -242.756 where: short stacking energy: -122.057 Base-Backbone interact. energy: -1.433 local terms energy: -124.926795 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 1.228 (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: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -363.459719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.459719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.967661 (E_RNA) where: Base-Base interactions energy: -236.917 where: short stacking energy: -113.535 Base-Backbone interact. energy: -0.002 local terms energy: -127.047939 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -359.138171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.138171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.546915 (E_RNA) where: Base-Base interactions energy: -237.823 where: short stacking energy: -108.854 Base-Backbone interact. energy: -0.927 local terms energy: -121.797406 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -346.948141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.948141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.889006 (E_RNA) where: Base-Base interactions energy: -230.347 where: short stacking energy: -111.213 Base-Backbone interact. energy: -2.005 local terms energy: -115.536771 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -340.336350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.336350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.373446 (E_RNA) where: Base-Base interactions energy: -228.803 where: short stacking energy: -114.804 Base-Backbone interact. energy: -0.063 local terms energy: -112.507623 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -332.377790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.377790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.698213 (E_RNA) where: Base-Base interactions energy: -233.476 where: short stacking energy: -108.498 Base-Backbone interact. energy: -0.295 local terms energy: -98.927487 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -320.028763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.028763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.111716 (E_RNA) where: Base-Base interactions energy: -222.652 where: short stacking energy: -109.451 Base-Backbone interact. energy: -2.003 local terms energy: -96.456988 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 1.083 (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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -397.994493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.994493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.252102 (E_RNA) where: Base-Base interactions energy: -266.011 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.002 local terms energy: -133.239122 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -386.488883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.488883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.753187 (E_RNA) where: Base-Base interactions energy: -261.457 where: short stacking energy: -124.457 Base-Backbone interact. energy: -0.123 local terms energy: -125.172830 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -376.407664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.407664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.527885 (E_RNA) where: Base-Base interactions energy: -251.465 where: short stacking energy: -124.004 Base-Backbone interact. energy: -0.281 local terms energy: -125.781573 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 1.120 (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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -362.863105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.863105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.126701 (E_RNA) where: Base-Base interactions energy: -245.678 where: short stacking energy: -119.679 Base-Backbone interact. energy: 1.088 local terms energy: -119.535833 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -30.613 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -367.627896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.627896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.511138 (E_RNA) where: Base-Base interactions energy: -246.539 where: short stacking energy: -125.096 Base-Backbone interact. energy: -0.720 local terms energy: -121.252910 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -355.503902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.503902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.896352 (E_RNA) where: Base-Base interactions energy: -241.253 where: short stacking energy: -114.874 Base-Backbone interact. energy: -0.119 local terms energy: -114.524705 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -366.247789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.247789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.781057 (E_RNA) where: Base-Base interactions energy: -245.919 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.373 local terms energy: -121.488733 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 1.533 (S_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: 198 Temperature: 1.250000 Total energy: -347.204623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.204623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.912260 (E_RNA) where: Base-Base interactions energy: -233.250 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.441 local terms energy: -114.221498 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -350.098716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.098716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.814247 (E_RNA) where: Base-Base interactions energy: -233.317 where: short stacking energy: -112.894 Base-Backbone interact. energy: -0.245 local terms energy: -121.251716 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -322.412093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.412093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.418747 (E_RNA) where: Base-Base interactions energy: -214.532 where: short stacking energy: -100.933 Base-Backbone interact. energy: -0.446 local terms energy: -110.440856 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 3.007 (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: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -396.157371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.157371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.238810 (E_RNA) where: Base-Base interactions energy: -263.844 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.293 local terms energy: -133.102039 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -382.213131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.213131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.610845 (E_RNA) where: Base-Base interactions energy: -256.618 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.174 local terms energy: -125.818401 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -386.331131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.331131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.551568 (E_RNA) where: Base-Base interactions energy: -263.729 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.002 local terms energy: -122.820724 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -377.095611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.095611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.902483 (E_RNA) where: Base-Base interactions energy: -247.187 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.001 local terms energy: -130.713785 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.807 (S_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: 199 Temperature: 1.100000 Total energy: -370.290674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.290674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.352318 (E_RNA) where: Base-Base interactions energy: -239.207 where: short stacking energy: -121.930 Base-Backbone interact. energy: -0.498 local terms energy: -131.646713 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -359.893725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.893725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.101928 (E_RNA) where: Base-Base interactions energy: -246.226 where: short stacking energy: -118.852 Base-Backbone interact. energy: 0.052 local terms energy: -115.928222 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -360.194985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.194985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.758227 (E_RNA) where: Base-Base interactions energy: -240.065 where: short stacking energy: -120.599 Base-Backbone interact. energy: -2.042 local terms energy: -119.651312 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 1.563 (S_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: 199 Temperature: 1.250000 Total energy: -329.685188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.685188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.437784 (E_RNA) where: Base-Base interactions energy: -217.595 where: short stacking energy: -98.038 Base-Backbone interact. energy: -0.184 local terms energy: -112.658695 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -333.568483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.568483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.816054 (E_RNA) where: Base-Base interactions energy: -225.634 where: short stacking energy: -96.959 Base-Backbone interact. energy: 1.667 local terms energy: -110.849590 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 1.248 (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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -328.734209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.734209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.453673 (E_RNA) where: Base-Base interactions energy: -226.886 where: short stacking energy: -115.854 Base-Backbone interact. energy: -0.006 local terms energy: -103.561699 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 1.719 (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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -398.043277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.043277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.552570 (E_RNA) where: Base-Base interactions energy: -268.186 where: short stacking energy: -135.167 Base-Backbone interact. energy: -0.038 local terms energy: -131.329189 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 1.509 (S_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: -388.293579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.293579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.965557 (E_RNA) where: Base-Base interactions energy: -259.998 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.342 local terms energy: -128.625607 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -383.933779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.933779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.173290 (E_RNA) where: Base-Base interactions energy: -251.500 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.040 local terms energy: -133.633818 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -375.595382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.595382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.967606 (E_RNA) where: Base-Base interactions energy: -247.252 where: short stacking energy: -123.005 Base-Backbone interact. energy: -0.010 local terms energy: -129.705420 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -362.582454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.582454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.832073 (E_RNA) where: Base-Base interactions energy: -244.519 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.598 local terms energy: -117.714921 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -37.606 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: 200 Temperature: 1.150000 Total energy: -350.044700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.044700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.875766 (E_RNA) where: Base-Base interactions energy: -238.319 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.087 local terms energy: -114.469727 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 2.831 (S_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: 200 Temperature: 1.200000 Total energy: -338.565086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.565086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.075271 (E_RNA) where: Base-Base interactions energy: -229.169 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.238 local terms energy: -111.668210 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -28.877 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -327.970932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.970932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.398890 (E_RNA) where: Base-Base interactions energy: -223.892 where: short stacking energy: -101.940 Base-Backbone interact. energy: -0.001 local terms energy: -104.505720 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -324.889048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.889048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.447254 (E_RNA) where: Base-Base interactions energy: -207.503 where: short stacking energy: -99.239 Base-Backbone interact. energy: -0.957 local terms energy: -117.987256 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 1.558 (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: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -321.129133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.129133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.856233 (E_RNA) where: Base-Base interactions energy: -224.692 where: short stacking energy: -113.258 Base-Backbone interact. energy: -0.263 local terms energy: -99.901282 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -401.067926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.067926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.805773 (E_RNA) where: Base-Base interactions energy: -273.175 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.333 local terms energy: -128.297209 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -39.745 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: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -397.467293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.467293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.313446 (E_RNA) where: Base-Base interactions energy: -257.479 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.034 local terms energy: -140.800840 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -385.928128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.928128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.061595 (E_RNA) where: Base-Base interactions energy: -251.743 where: short stacking energy: -129.696 Base-Backbone interact. energy: -1.930 local terms energy: -133.388416 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -369.679358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.679358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422440 (E_RNA) where: Base-Base interactions energy: -249.358 where: short stacking energy: -121.878 Base-Backbone interact. energy: 1.839 local terms energy: -123.902909 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -366.132594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.132594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.389495 (E_RNA) where: Base-Base interactions energy: -248.826 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.322 local terms energy: -117.240853 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -345.600352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.600352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.338972 (E_RNA) where: Base-Base interactions energy: -227.882 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.035 local terms energy: -118.422027 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -357.066922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.066922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.092811 (E_RNA) where: Base-Base interactions energy: -250.550 where: short stacking energy: -119.004 Base-Backbone interact. energy: 0.668 local terms energy: -108.210910 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 1.026 (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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -328.233384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.233384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.260292 (E_RNA) where: Base-Base interactions energy: -218.019 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.575 local terms energy: -110.666869 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -330.681338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.681338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.407287 (E_RNA) where: Base-Base interactions energy: -221.922 where: short stacking energy: -103.527 Base-Backbone interact. energy: -1.146 local terms energy: -109.338837 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -316.252825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.252825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.272581 (E_RNA) where: Base-Base interactions energy: -221.354 where: short stacking energy: -104.634 Base-Backbone interact. energy: 0.191 local terms energy: -96.109152 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -382.744190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.744190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.648565 (E_RNA) where: Base-Base interactions energy: -258.208 where: short stacking energy: -129.560 Base-Backbone interact. energy: -0.967 local terms energy: -124.473516 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -387.457159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.457159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.788504 (E_RNA) where: Base-Base interactions energy: -259.698 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.009 local terms energy: -129.081470 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -377.461419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.461419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.946117 (E_RNA) where: Base-Base interactions energy: -250.880 where: short stacking energy: -123.941 Base-Backbone interact. energy: -0.322 local terms energy: -126.744110 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -35.682 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -360.796163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.796163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.056192 (E_RNA) where: Base-Base interactions energy: -241.769 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.277 local terms energy: -120.010749 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -363.476107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.476107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.745891 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.013 local terms energy: -118.233616 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -357.970392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.970392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.238846 (E_RNA) where: Base-Base interactions energy: -249.574 where: short stacking energy: -122.664 Base-Backbone interact. energy: -0.905 local terms energy: -107.759473 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -35.211 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: 202 Temperature: 1.200000 Total energy: -352.793451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.793451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.826540 (E_RNA) where: Base-Base interactions energy: -241.125 where: short stacking energy: -111.233 Base-Backbone interact. energy: -1.104 local terms energy: -111.597519 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -339.128190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.128190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.234317 (E_RNA) where: Base-Base interactions energy: -224.367 where: short stacking energy: -100.985 Base-Backbone interact. energy: -0.860 local terms energy: -114.006926 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -324.339597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.339597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.611349 (E_RNA) where: Base-Base interactions energy: -231.353 where: short stacking energy: -107.210 Base-Backbone interact. energy: -0.305 local terms energy: -93.952976 where: bonds (distance) C4'-P energy: -8.863 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -325.590247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.590247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.629542 (E_RNA) where: Base-Base interactions energy: -215.730 where: short stacking energy: -99.716 Base-Backbone interact. energy: -1.299 local terms energy: -109.599968 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -400.127112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.127112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.579349 (E_RNA) where: Base-Base interactions energy: -272.048 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.281 local terms energy: -128.250200 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -38.501 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: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -380.974332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.974332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.346959 (E_RNA) where: Base-Base interactions energy: -258.441 where: short stacking energy: -134.710 Base-Backbone interact. energy: -0.097 local terms energy: -123.809487 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 1.373 (S_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: 203 Temperature: 1.000000 Total energy: -390.159657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.159657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.502434 (E_RNA) where: Base-Base interactions energy: -256.720 where: short stacking energy: -132.979 Base-Backbone interact. energy: -0.286 local terms energy: -133.495687 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -372.801642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.801642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.019961 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -123.612 Base-Backbone interact. energy: -2.891 local terms energy: -116.660542 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -363.286634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.286634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.075149 (E_RNA) where: Base-Base interactions energy: -240.966 where: short stacking energy: -123.949 Base-Backbone interact. energy: -0.010 local terms energy: -123.099024 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.789 (S_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: 203 Temperature: 1.150000 Total energy: -357.619505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.619505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.344792 (E_RNA) where: Base-Base interactions energy: -232.827 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.025 local terms energy: -125.492766 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -352.609532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.609532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.003630 (E_RNA) where: Base-Base interactions energy: -244.881 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.879 local terms energy: -107.243967 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -341.895537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.895537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.714061 (E_RNA) where: Base-Base interactions energy: -225.201 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.452 local terms energy: -117.060646 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -327.061573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.061573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.975779 (E_RNA) where: Base-Base interactions energy: -221.048 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.011 local terms energy: -106.916877 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -318.576567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.576567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.383031 (E_RNA) where: Base-Base interactions energy: -223.435 where: short stacking energy: -104.290 Base-Backbone interact. energy: -0.248 local terms energy: -96.700290 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -391.079816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.079816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.369109 (E_RNA) where: Base-Base interactions energy: -264.012 where: short stacking energy: -123.107 Base-Backbone interact. energy: -0.026 local terms energy: -127.331385 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -390.447018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.447018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.926553 (E_RNA) where: Base-Base interactions energy: -257.589 where: short stacking energy: -124.910 Base-Backbone interact. energy: -0.662 local terms energy: -132.675755 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -39.285 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -375.509737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.509737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.435105 (E_RNA) where: Base-Base interactions energy: -255.488 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.116 local terms energy: -121.831253 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 1.925 (S_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: 204 Temperature: 1.050000 Total energy: -372.193641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.193641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.925078 (E_RNA) where: Base-Base interactions energy: -243.775 where: short stacking energy: -121.281 Base-Backbone interact. energy: -0.188 local terms energy: -128.962178 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -35.226 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -369.038686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.038686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.780505 (E_RNA) where: Base-Base interactions energy: -235.444 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.701 local terms energy: -133.635708 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -353.073527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.073527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.427884 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.076 local terms energy: -110.064878 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -338.047590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.047590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.394241 (E_RNA) where: Base-Base interactions energy: -223.610 where: short stacking energy: -113.347 Base-Backbone interact. energy: -0.496 local terms energy: -114.288990 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -33.921 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: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -338.474270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.474270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.606748 (E_RNA) where: Base-Base interactions energy: -238.107 where: short stacking energy: -114.213 Base-Backbone interact. energy: 0.385 local terms energy: -101.885207 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -324.955621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.955621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.915780 (E_RNA) where: Base-Base interactions energy: -220.811 where: short stacking energy: -102.620 Base-Backbone interact. energy: -0.212 local terms energy: -107.893172 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 3.960 (S_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: 204 Temperature: 1.350000 Total energy: -314.167159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.167159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.273706 (E_RNA) where: Base-Base interactions energy: -211.942 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.975 local terms energy: -103.356628 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -390.141431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.141431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.466747 (E_RNA) where: Base-Base interactions energy: -265.629 where: short stacking energy: -124.954 Base-Backbone interact. energy: -0.083 local terms energy: -124.755215 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -396.410817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.410817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.104654 (E_RNA) where: Base-Base interactions energy: -268.835 where: short stacking energy: -136.998 Base-Backbone interact. energy: -1.131 local terms energy: -128.139034 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 1.694 (S_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: 205 Temperature: 1.000000 Total energy: -387.556376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.556376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.306162 (E_RNA) where: Base-Base interactions energy: -261.550 where: short stacking energy: -133.638 Base-Backbone interact. energy: -1.154 local terms energy: -126.601981 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -368.707565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.707565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.818238 (E_RNA) where: Base-Base interactions energy: -238.205 where: short stacking energy: -125.330 Base-Backbone interact. energy: 0.086 local terms energy: -132.699214 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 2.111 (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: 205 Temperature: 1.100000 Total energy: -380.335880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.335880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.939239 (E_RNA) where: Base-Base interactions energy: -250.839 where: short stacking energy: -125.684 Base-Backbone interact. energy: -0.032 local terms energy: -130.068347 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -361.617584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.617584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.093877 (E_RNA) where: Base-Base interactions energy: -244.649 where: short stacking energy: -121.920 Base-Backbone interact. energy: -0.024 local terms energy: -117.420914 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -349.940689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.940689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.761137 (E_RNA) where: Base-Base interactions energy: -235.284 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.847 local terms energy: -114.630684 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.820 (S_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: -335.654604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.654604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.614318 (E_RNA) where: Base-Base interactions energy: -220.209 where: short stacking energy: -109.315 Base-Backbone interact. energy: -0.039 local terms energy: -116.366511 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -325.452055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.452055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.939232 (E_RNA) where: Base-Base interactions energy: -216.850 where: short stacking energy: -102.885 Base-Backbone interact. energy: -0.076 local terms energy: -110.013837 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -317.085819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.085819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.627436 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -99.178 Base-Backbone interact. energy: -1.308 local terms energy: -115.193821 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -388.561245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.561245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.458323 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -121.987 Base-Backbone interact. energy: -0.286 local terms energy: -135.381593 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -389.002546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.002546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.587791 (E_RNA) where: Base-Base interactions energy: -255.954 where: short stacking energy: -126.755 Base-Backbone interact. energy: -0.671 local terms energy: -132.963268 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -381.530863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.530863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.088645 (E_RNA) where: Base-Base interactions energy: -253.058 where: short stacking energy: -128.139 Base-Backbone interact. energy: -0.852 local terms energy: -128.178819 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -39.484 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -378.996049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.996049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.081741 (E_RNA) where: Base-Base interactions energy: -255.964 where: short stacking energy: -126.118 Base-Backbone interact. energy: -1.361 local terms energy: -122.756028 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -368.384306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.384306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.078929 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.342 local terms energy: -128.721515 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -368.984247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.984247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.134828 (E_RNA) where: Base-Base interactions energy: -245.721 where: short stacking energy: -125.784 Base-Backbone interact. energy: -0.587 local terms energy: -123.826845 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -358.897993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.897993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.270865 (E_RNA) where: Base-Base interactions energy: -241.254 where: short stacking energy: -110.541 Base-Backbone interact. energy: -0.413 local terms energy: -117.603160 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -31.282 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: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -342.831928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.831928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.073824 (E_RNA) where: Base-Base interactions energy: -232.477 where: short stacking energy: -111.449 Base-Backbone interact. energy: -0.246 local terms energy: -111.350433 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -335.937828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.937828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.457039 (E_RNA) where: Base-Base interactions energy: -218.639 where: short stacking energy: -110.852 Base-Backbone interact. energy: 0.429 local terms energy: -120.246742 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -320.609112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.609112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.259391 (E_RNA) where: Base-Base interactions energy: -219.322 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.210 local terms energy: -103.726769 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -404.005487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.005487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.516240 (E_RNA) where: Base-Base interactions energy: -276.987 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.280 local terms energy: -127.249583 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -389.860095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.860095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.778797 (E_RNA) where: Base-Base interactions energy: -263.245 where: short stacking energy: -129.832 Base-Backbone interact. energy: 0.360 local terms energy: -127.892933 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -389.746916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.746916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.233514 (E_RNA) where: Base-Base interactions energy: -259.690 where: short stacking energy: -132.698 Base-Backbone interact. energy: -0.025 local terms energy: -130.518766 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -40.949 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -371.200650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.200650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.701604 (E_RNA) where: Base-Base interactions energy: -243.716 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.686 local terms energy: -127.299436 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -367.642568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.642568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.968743 (E_RNA) where: Base-Base interactions energy: -243.823 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.230 local terms energy: -124.915341 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 1.326 (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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -344.964111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.964111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.098762 (E_RNA) where: Base-Base interactions energy: -231.449 where: short stacking energy: -107.830 Base-Backbone interact. energy: -1.054 local terms energy: -113.595968 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 1.135 (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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -349.018730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.018730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.974986 (E_RNA) where: Base-Base interactions energy: -235.893 where: short stacking energy: -119.869 Base-Backbone interact. energy: 0.553 local terms energy: -114.634339 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -351.672370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.672370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.106272 (E_RNA) where: Base-Base interactions energy: -246.511 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.627 local terms energy: -105.968284 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -345.254620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.254620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.811547 (E_RNA) where: Base-Base interactions energy: -236.425 where: short stacking energy: -120.651 Base-Backbone interact. energy: -0.005 local terms energy: -110.381867 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -340.418202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.418202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.541543 (E_RNA) where: Base-Base interactions energy: -235.975 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.152 local terms energy: -106.414058 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -408.969500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.969500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.000919 (E_RNA) where: Base-Base interactions energy: -275.756 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.005 local terms energy: -133.239399 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -41.174 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: 208 Temperature: 0.950000 Total energy: -393.345263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.345263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.244658 (E_RNA) where: Base-Base interactions energy: -264.650 where: short stacking energy: -131.463 Base-Backbone interact. energy: 0.435 local terms energy: -130.029279 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -381.203270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.203270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.526372 (E_RNA) where: Base-Base interactions energy: -260.000 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.319 local terms energy: -121.206950 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -371.173897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.173897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.272097 (E_RNA) where: Base-Base interactions energy: -251.275 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.027 local terms energy: -121.970270 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -354.198982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.198982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.925476 (E_RNA) where: Base-Base interactions energy: -236.494 where: short stacking energy: -116.611 Base-Backbone interact. energy: -0.014 local terms energy: -118.417840 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -356.084015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.084015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.849273 (E_RNA) where: Base-Base interactions energy: -237.545 where: short stacking energy: -118.649 Base-Backbone interact. energy: -0.285 local terms energy: -119.019777 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -355.144288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.144288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.869227 (E_RNA) where: Base-Base interactions energy: -234.994 where: short stacking energy: -107.319 Base-Backbone interact. energy: -0.355 local terms energy: -120.520410 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -341.778171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.778171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.233693 (E_RNA) where: Base-Base interactions energy: -240.579 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.001 local terms energy: -101.653127 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -36.930 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -327.238251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.238251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.101765 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.288 local terms energy: -103.591571 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 3.864 (S_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: 208 Temperature: 1.350000 Total energy: -325.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.519164 (E_RNA) where: Base-Base interactions energy: -221.216 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.009 local terms energy: -105.294950 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -398.855121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.855121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.034417 (E_RNA) where: Base-Base interactions energy: -264.537 where: short stacking energy: -127.122 Base-Backbone interact. energy: -0.486 local terms energy: -134.010948 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -384.012773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.012773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.386382 (E_RNA) where: Base-Base interactions energy: -250.490 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.636 local terms energy: -133.260500 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.859 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -390.727914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.727914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.112264 (E_RNA) where: Base-Base interactions energy: -256.636 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.029 local terms energy: -134.447368 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -41.993 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: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -376.109319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.109319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.324667 (E_RNA) where: Base-Base interactions energy: -251.085 where: short stacking energy: -135.905 Base-Backbone interact. energy: -1.289 local terms energy: -124.950191 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -369.164835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.164835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.790055 (E_RNA) where: Base-Base interactions energy: -252.859 where: short stacking energy: -124.972 Base-Backbone interact. energy: -0.346 local terms energy: -116.585197 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -362.347644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.347644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.225683 (E_RNA) where: Base-Base interactions energy: -242.597 where: short stacking energy: -116.654 Base-Backbone interact. energy: -0.854 local terms energy: -119.775043 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -35.451 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -363.316050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.316050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.972953 (E_RNA) where: Base-Base interactions energy: -250.198 where: short stacking energy: -131.208 Base-Backbone interact. energy: -0.494 local terms energy: -113.280974 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -336.648449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.648449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.186006 (E_RNA) where: Base-Base interactions energy: -224.129 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.143 local terms energy: -114.913777 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -324.887316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.887316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.326832 (E_RNA) where: Base-Base interactions energy: -234.274 where: short stacking energy: -113.472 Base-Backbone interact. energy: 1.895 local terms energy: -94.947852 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -340.504494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.504494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.215082 (E_RNA) where: Base-Base interactions energy: -230.809 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.885 local terms energy: -110.521579 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -401.755142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.755142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.885392 (E_RNA) where: Base-Base interactions energy: -263.513 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.002 local terms energy: -139.369537 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 1.130 (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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -375.628842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.628842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.625680 (E_RNA) where: Base-Base interactions energy: -255.220 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.119 local terms energy: -121.287126 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -385.249160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.249160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.825724 (E_RNA) where: Base-Base interactions energy: -255.066 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.054 local terms energy: -130.705951 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -369.574902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.574902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.884519 (E_RNA) where: Base-Base interactions energy: -242.315 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.371 local terms energy: -129.198360 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -369.625752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.625752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.240013 (E_RNA) where: Base-Base interactions energy: -240.551 where: short stacking energy: -123.098 Base-Backbone interact. energy: -0.010 local terms energy: -130.679123 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -355.440317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.440317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.631723 (E_RNA) where: Base-Base interactions energy: -242.241 where: short stacking energy: -120.619 Base-Backbone interact. energy: -0.009 local terms energy: -114.381475 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -348.086262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.086262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.103619 (E_RNA) where: Base-Base interactions energy: -234.393 where: short stacking energy: -109.673 Base-Backbone interact. energy: 0.171 local terms energy: -114.881228 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -344.633734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.633734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.239662 (E_RNA) where: Base-Base interactions energy: -231.088 where: short stacking energy: -119.035 Base-Backbone interact. energy: -1.112 local terms energy: -115.039797 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 2.606 (S_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: 210 Temperature: 1.300000 Total energy: -338.547706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.547706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.142158 (E_RNA) where: Base-Base interactions energy: -237.048 where: short stacking energy: -107.411 Base-Backbone interact. energy: 0.393 local terms energy: -102.487176 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -35.046 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -321.632000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.632000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.907319 (E_RNA) where: Base-Base interactions energy: -226.220 where: short stacking energy: -104.212 Base-Backbone interact. energy: -0.027 local terms energy: -96.660061 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -397.974159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.974159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.737888 (E_RNA) where: Base-Base interactions energy: -258.410 where: short stacking energy: -129.598 Base-Backbone interact. energy: -0.330 local terms energy: -139.997279 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -386.546165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.546165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.628655 (E_RNA) where: Base-Base interactions energy: -260.691 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.623 local terms energy: -126.314738 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 1.082 (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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -369.784267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.784267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.729394 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -118.412 Base-Backbone interact. energy: -1.063 local terms energy: -127.879324 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.080 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -367.273620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.273620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.968432 (E_RNA) where: Base-Base interactions energy: -238.880 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.153 local terms energy: -129.935452 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -363.641298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.641298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.778415 (E_RNA) where: Base-Base interactions energy: -242.913 where: short stacking energy: -122.841 Base-Backbone interact. energy: -0.750 local terms energy: -121.115971 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 1.137 (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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -365.071207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.071207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.155069 (E_RNA) where: Base-Base interactions energy: -240.805 where: short stacking energy: -127.164 Base-Backbone interact. energy: -0.070 local terms energy: -125.279916 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.084 (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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -350.923225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.923225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.153980 (E_RNA) where: Base-Base interactions energy: -247.335 where: short stacking energy: -111.916 Base-Backbone interact. energy: -0.066 local terms energy: -103.752715 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -28.399 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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -334.436370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.436370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.271557 (E_RNA) where: Base-Base interactions energy: -212.079 where: short stacking energy: -104.787 Base-Backbone interact. energy: -1.462 local terms energy: -121.731252 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -314.424295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.424295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.263855 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.056 local terms energy: -111.023879 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.840 (S_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: -330.071865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.071865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.988402 (E_RNA) where: Base-Base interactions energy: -229.823 where: short stacking energy: -104.740 Base-Backbone interact. energy: -0.139 local terms energy: -101.026117 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -405.163997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.163997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.593865 (E_RNA) where: Base-Base interactions energy: -267.467 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.598 local terms energy: -137.528042 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -37.225 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -389.372362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.372362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104982 (E_RNA) where: Base-Base interactions energy: -253.897 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.008 local terms energy: -137.199267 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -387.943184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.943184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.658420 (E_RNA) where: Base-Base interactions energy: -257.256 where: short stacking energy: -133.477 Base-Backbone interact. energy: -0.741 local terms energy: -130.661776 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -370.466894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.466894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.836170 (E_RNA) where: Base-Base interactions energy: -239.149 where: short stacking energy: -119.380 Base-Backbone interact. energy: -1.452 local terms energy: -131.235346 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 1.369 (S_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: 212 Temperature: 1.100000 Total energy: -345.480852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.480852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.839557 (E_RNA) where: Base-Base interactions energy: -234.144 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.460 local terms energy: -111.235274 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -33.009 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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -350.334263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.334263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.769661 (E_RNA) where: Base-Base interactions energy: -232.656 where: short stacking energy: -108.739 Base-Backbone interact. energy: -0.157 local terms energy: -117.957271 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -360.557442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.557442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.137055 (E_RNA) where: Base-Base interactions energy: -245.896 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.099 local terms energy: -115.142541 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -354.520610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.520610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.391238 (E_RNA) where: Base-Base interactions energy: -232.104 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.637 local terms energy: -122.650589 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -336.471976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.471976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.086552 (E_RNA) where: Base-Base interactions energy: -222.535 where: short stacking energy: -97.220 Base-Backbone interact. energy: -0.025 local terms energy: -114.526621 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -316.134942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.134942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.385750 (E_RNA) where: Base-Base interactions energy: -212.497 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.162 local terms energy: -106.726912 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 3.251 (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: 213 Temperature: 0.900000 Total energy: -406.281053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.281053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.381785 (E_RNA) where: Base-Base interactions energy: -270.894 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.438 local terms energy: -135.050024 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -396.981737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.981737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.286898 (E_RNA) where: Base-Base interactions energy: -263.226 where: short stacking energy: -122.066 Base-Backbone interact. energy: -0.112 local terms energy: -133.948239 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -379.389800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.389800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.031441 (E_RNA) where: Base-Base interactions energy: -252.871 where: short stacking energy: -129.812 Base-Backbone interact. energy: 0.468 local terms energy: -127.628545 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -366.131940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.131940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.413056 (E_RNA) where: Base-Base interactions energy: -242.980 where: short stacking energy: -112.118 Base-Backbone interact. energy: -0.080 local terms energy: -123.352957 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -37.448 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -361.823650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.823650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.955240 (E_RNA) where: Base-Base interactions energy: -242.935 where: short stacking energy: -125.620 Base-Backbone interact. energy: 5.410 local terms energy: -125.429720 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -343.077498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.077498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.188838 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -112.991 Base-Backbone interact. energy: -0.035 local terms energy: -115.590647 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -350.354783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.354783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.709190 (E_RNA) where: Base-Base interactions energy: -236.824 where: short stacking energy: -118.298 Base-Backbone interact. energy: -0.252 local terms energy: -114.632866 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -341.195950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.195950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.882346 (E_RNA) where: Base-Base interactions energy: -232.171 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.095 local terms energy: -109.616908 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -319.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.830595 (E_RNA) where: Base-Base interactions energy: -210.145 where: short stacking energy: -95.758 Base-Backbone interact. energy: -0.202 local terms energy: -109.484150 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -308.970353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.970353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.048468 (E_RNA) where: Base-Base interactions energy: -208.822 where: short stacking energy: -91.140 Base-Backbone interact. energy: -0.009 local terms energy: -101.217374 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -400.093412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.093412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.934786 (E_RNA) where: Base-Base interactions energy: -264.966 where: short stacking energy: -132.404 Base-Backbone interact. energy: -0.005 local terms energy: -135.963847 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -393.104320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.104320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.417533 (E_RNA) where: Base-Base interactions energy: -262.147 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.053 local terms energy: -133.217293 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -378.851399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.851399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.230554 (E_RNA) where: Base-Base interactions energy: -253.088 where: short stacking energy: -129.749 Base-Backbone interact. energy: -0.616 local terms energy: -126.526151 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -367.694990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.694990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.022676 (E_RNA) where: Base-Base interactions energy: -248.123 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.150 local terms energy: -119.749853 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -30.893 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -359.843893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.843893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.028211 (E_RNA) where: Base-Base interactions energy: -236.430 where: short stacking energy: -116.472 Base-Backbone interact. energy: -0.381 local terms energy: -124.217557 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -357.919364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.919364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.256221 (E_RNA) where: Base-Base interactions energy: -239.344 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.046 local terms energy: -119.865769 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -357.075896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.075896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.492913 (E_RNA) where: Base-Base interactions energy: -240.692 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.679 local terms energy: -117.122357 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -334.203090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.203090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.762282 (E_RNA) where: Base-Base interactions energy: -228.916 where: short stacking energy: -106.484 Base-Backbone interact. energy: -0.006 local terms energy: -105.839835 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -329.553575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.553575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.223420 (E_RNA) where: Base-Base interactions energy: -213.571 where: short stacking energy: -97.470 Base-Backbone interact. energy: 1.169 local terms energy: -117.821285 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -342.857136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.857136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.591274 (E_RNA) where: Base-Base interactions energy: -235.403 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.071 local terms energy: -108.117249 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -390.919381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.919381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.383750 (E_RNA) where: Base-Base interactions energy: -258.466 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.003 local terms energy: -132.915384 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -385.555581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.555581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.253406 (E_RNA) where: Base-Base interactions energy: -257.482 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.025 local terms energy: -128.745587 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -378.033064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.033064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.473190 (E_RNA) where: Base-Base interactions energy: -254.564 where: short stacking energy: -124.164 Base-Backbone interact. energy: 0.397 local terms energy: -125.306787 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -371.073491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.073491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.011952 (E_RNA) where: Base-Base interactions energy: -249.383 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.523 local terms energy: -122.105204 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -375.396120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.396120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.702776 (E_RNA) where: Base-Base interactions energy: -255.843 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.093 local terms energy: -119.766726 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -363.655168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.655168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.150193 (E_RNA) where: Base-Base interactions energy: -245.126 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.508 local terms energy: -118.516980 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -351.197549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.197549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.634666 (E_RNA) where: Base-Base interactions energy: -239.538 where: short stacking energy: -114.193 Base-Backbone interact. energy: -0.112 local terms energy: -112.985346 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -345.850508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.850508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.136852 (E_RNA) where: Base-Base interactions energy: -240.369 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.014 local terms energy: -106.754066 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 1.286 (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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -313.227571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.227571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.716623 (E_RNA) where: Base-Base interactions energy: -208.027 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.330 local terms energy: -105.360028 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -324.296816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.296816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.523877 (E_RNA) where: Base-Base interactions energy: -215.186 where: short stacking energy: -106.380 Base-Backbone interact. energy: -0.506 local terms energy: -111.831681 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -396.064563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.064563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.255452 (E_RNA) where: Base-Base interactions energy: -258.531 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.005 local terms energy: -137.720088 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -38.443 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -388.833630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.833630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.082045 (E_RNA) where: Base-Base interactions energy: -255.638 where: short stacking energy: -125.153 Base-Backbone interact. energy: -0.580 local terms energy: -132.863621 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -386.137987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.137987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.557721 (E_RNA) where: Base-Base interactions energy: -258.279 where: short stacking energy: -128.552 Base-Backbone interact. energy: -0.210 local terms energy: -129.068428 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -372.672775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.672775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.381335 (E_RNA) where: Base-Base interactions energy: -250.848 where: short stacking energy: -131.950 Base-Backbone interact. energy: -0.306 local terms energy: -122.227897 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -38.551 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -366.001161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.001161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.754422 (E_RNA) where: Base-Base interactions energy: -245.877 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.822 local terms energy: -120.055506 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -351.451381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.451381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.928351 (E_RNA) where: Base-Base interactions energy: -240.402 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.236 local terms energy: -111.289981 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -34.058 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -346.940780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.940780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.205506 (E_RNA) where: Base-Base interactions energy: -239.494 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.004 local terms energy: -109.707496 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -350.221120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.635039 (E_RNA) where: Base-Base interactions energy: -224.006 where: short stacking energy: -113.057 Base-Backbone interact. energy: -0.664 local terms energy: -125.964137 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -329.568113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.568113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.027739 (E_RNA) where: Base-Base interactions energy: -216.574 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.867 local terms energy: -113.587338 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -312.941778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.941778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.625180 (E_RNA) where: Base-Base interactions energy: -214.395 where: short stacking energy: -91.848 Base-Backbone interact. energy: 1.052 local terms energy: -101.282908 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -391.194164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.194164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.433194 (E_RNA) where: Base-Base interactions energy: -259.028 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.124 local terms energy: -132.280745 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -399.038714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.038714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.891527 (E_RNA) where: Base-Base interactions energy: -261.418 where: short stacking energy: -128.882 Base-Backbone interact. energy: -2.402 local terms energy: -136.072139 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.853 (S_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: 217 Temperature: 1.000000 Total energy: -384.714625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.714625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.433755 (E_RNA) where: Base-Base interactions energy: -262.169 where: short stacking energy: -134.885 Base-Backbone interact. energy: -2.193 local terms energy: -122.071996 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -369.188395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.188395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.616381 (E_RNA) where: Base-Base interactions energy: -248.107 where: short stacking energy: -120.678 Base-Backbone interact. energy: 0.438 local terms energy: -121.947074 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -36.218 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -362.555957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.555957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.031265 (E_RNA) where: Base-Base interactions energy: -241.331 where: short stacking energy: -116.744 Base-Backbone interact. energy: -0.120 local terms energy: -122.580620 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -355.777701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.777701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.977919 (E_RNA) where: Base-Base interactions energy: -229.529 where: short stacking energy: -115.506 Base-Backbone interact. energy: -0.165 local terms energy: -126.284023 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -348.338737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.338737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.004182 (E_RNA) where: Base-Base interactions energy: -227.079 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.247 local terms energy: -121.678006 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -339.602957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.602957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.829428 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -101.254 Base-Backbone interact. energy: -0.004 local terms energy: -117.717641 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -338.687885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.687885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.765043 (E_RNA) where: Base-Base interactions energy: -222.140 where: short stacking energy: -103.044 Base-Backbone interact. energy: -0.395 local terms energy: -117.229462 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -309.898670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.898670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.301175 (E_RNA) where: Base-Base interactions energy: -213.989 where: short stacking energy: -92.367 Base-Backbone interact. energy: -0.310 local terms energy: -96.001766 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -2.989 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -391.418444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.418444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.092323 (E_RNA) where: Base-Base interactions energy: -257.461 where: short stacking energy: -126.864 Base-Backbone interact. energy: -0.030 local terms energy: -134.601005 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -388.234184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.234184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.072981 (E_RNA) where: Base-Base interactions energy: -250.833 where: short stacking energy: -133.592 Base-Backbone interact. energy: -2.422 local terms energy: -135.818057 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -386.769501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.769501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.336802 (E_RNA) where: Base-Base interactions energy: -255.201 where: short stacking energy: -130.150 Base-Backbone interact. energy: -1.180 local terms energy: -130.955734 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -375.686409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.686409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.311354 (E_RNA) where: Base-Base interactions energy: -245.569 where: short stacking energy: -116.954 Base-Backbone interact. energy: -0.385 local terms energy: -130.357467 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -374.752503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.752503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.171784 (E_RNA) where: Base-Base interactions energy: -256.188 where: short stacking energy: -126.048 Base-Backbone interact. energy: -0.017 local terms energy: -118.966557 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -38.292 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -346.976231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.976231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.854798 (E_RNA) where: Base-Base interactions energy: -230.072 where: short stacking energy: -114.906 Base-Backbone interact. energy: -0.140 local terms energy: -119.643110 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -349.400055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.400055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.633361 (E_RNA) where: Base-Base interactions energy: -231.939 where: short stacking energy: -107.792 Base-Backbone interact. energy: 1.171 local terms energy: -119.865283 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -333.046702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.046702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.735312 (E_RNA) where: Base-Base interactions energy: -231.741 where: short stacking energy: -107.537 Base-Backbone interact. energy: -0.343 local terms energy: -101.651450 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -312.963498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.963498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.434696 (E_RNA) where: Base-Base interactions energy: -212.536 where: short stacking energy: -93.843 Base-Backbone interact. energy: -0.038 local terms energy: -101.860582 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -313.277112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.277112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.664025 (E_RNA) where: Base-Base interactions energy: -212.420 where: short stacking energy: -88.578 Base-Backbone interact. energy: -0.914 local terms energy: -101.329753 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -405.164992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.164992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.322762 (E_RNA) where: Base-Base interactions energy: -270.886 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.169 local terms energy: -134.267391 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -379.160445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.160445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.134351 (E_RNA) where: Base-Base interactions energy: -254.409 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.020 local terms energy: -125.704575 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.974 (S_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: 219 Temperature: 1.000000 Total energy: -392.186108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.186108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.347527 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.579 local terms energy: -140.789373 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -376.996327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.996327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.410080 (E_RNA) where: Base-Base interactions energy: -259.801 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.804 local terms energy: -116.805466 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -369.401907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.401907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.089437 (E_RNA) where: Base-Base interactions energy: -242.588 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.772 local terms energy: -126.729789 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -355.117371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.117371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.483233 (E_RNA) where: Base-Base interactions energy: -232.068 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.365 local terms energy: -123.050362 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -339.064790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.064790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.400389 (E_RNA) where: Base-Base interactions energy: -236.817 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.021 local terms energy: -103.562727 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -348.502994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.502994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.877921 (E_RNA) where: Base-Base interactions energy: -235.773 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.091 local terms energy: -114.013249 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 1.375 (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: 219 Temperature: 1.300000 Total energy: -320.282518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.282518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.947095 (E_RNA) where: Base-Base interactions energy: -222.189 where: short stacking energy: -103.029 Base-Backbone interact. energy: -0.279 local terms energy: -98.479671 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -330.175428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.175428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.168910 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -109.991 Base-Backbone interact. energy: 3.076 local terms energy: -107.788772 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -383.248253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.248253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.035490 (E_RNA) where: Base-Base interactions energy: -260.914 where: short stacking energy: -131.497 Base-Backbone interact. energy: 0.607 local terms energy: -123.728081 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -383.397748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.397748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.857653 (E_RNA) where: Base-Base interactions energy: -251.873 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.629 local terms energy: -131.355834 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -34.753 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: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -380.360749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.360749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.659306 (E_RNA) where: Base-Base interactions energy: -257.946 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.418 local terms energy: -122.294975 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -372.713747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.713747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.148793 (E_RNA) where: Base-Base interactions energy: -252.954 where: short stacking energy: -124.666 Base-Backbone interact. energy: -0.716 local terms energy: -119.478537 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -371.206922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.206922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.973071 (E_RNA) where: Base-Base interactions energy: -249.308 where: short stacking energy: -121.428 Base-Backbone interact. energy: -0.419 local terms energy: -122.246293 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -339.139891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.139891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.925305 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.057 local terms energy: -109.620851 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 1.785 (S_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: 220 Temperature: 1.200000 Total energy: -352.899668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.899668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.176227 (E_RNA) where: Base-Base interactions energy: -226.361 where: short stacking energy: -116.027 Base-Backbone interact. energy: -0.009 local terms energy: -126.806888 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -335.032489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.032489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.036872 (E_RNA) where: Base-Base interactions energy: -226.645 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.065 local terms energy: -109.326729 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 1.004 (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: 220 Temperature: 1.300000 Total energy: -318.102561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.102561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.809451 (E_RNA) where: Base-Base interactions energy: -222.311 where: short stacking energy: -109.930 Base-Backbone interact. energy: -0.615 local terms energy: -95.883354 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -337.291917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.291917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.499812 (E_RNA) where: Base-Base interactions energy: -216.587 where: short stacking energy: -117.941 Base-Backbone interact. energy: -0.268 local terms energy: -121.644900 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -392.562073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.562073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.325177 (E_RNA) where: Base-Base interactions energy: -265.006 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.026 local terms energy: -128.292973 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -385.975493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.975493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.305826 (E_RNA) where: Base-Base interactions energy: -263.827 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.908 local terms energy: -121.570393 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -35.523 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -376.982149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.982149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.216260 (E_RNA) where: Base-Base interactions energy: -246.086 where: short stacking energy: -124.453 Base-Backbone interact. energy: -2.320 local terms energy: -128.810463 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -36.151 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -367.257845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.257845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.790923 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -114.534 Base-Backbone interact. energy: -0.405 local terms energy: -121.385318 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -365.253050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.253050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.645316 (E_RNA) where: Base-Base interactions energy: -245.378 where: short stacking energy: -122.241 Base-Backbone interact. energy: -0.161 local terms energy: -121.106399 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -364.600867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.600867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.018941 (E_RNA) where: Base-Base interactions energy: -248.537 where: short stacking energy: -113.757 Base-Backbone interact. energy: -0.133 local terms energy: -116.348760 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -353.741016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.741016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.483030 (E_RNA) where: Base-Base interactions energy: -238.469 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.015 local terms energy: -115.998847 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -330.522345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.522345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.657648 (E_RNA) where: Base-Base interactions energy: -220.642 where: short stacking energy: -105.520 Base-Backbone interact. energy: 0.055 local terms energy: -112.070090 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -339.054327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.054327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.166965 (E_RNA) where: Base-Base interactions energy: -233.501 where: short stacking energy: -110.816 Base-Backbone interact. energy: -1.189 local terms energy: -107.477290 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -339.138964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.138964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.810052 (E_RNA) where: Base-Base interactions energy: -229.835 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.107 local terms energy: -109.868818 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -389.237657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.237657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.758428 (E_RNA) where: Base-Base interactions energy: -260.637 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.023 local terms energy: -129.097802 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -388.032635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.032635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.298713 (E_RNA) where: Base-Base interactions energy: -257.921 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.945 local terms energy: -130.433018 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -368.956182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.956182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.992138 (E_RNA) where: Base-Base interactions energy: -242.303 where: short stacking energy: -119.277 Base-Backbone interact. energy: -0.801 local terms energy: -126.888630 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -375.037507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.037507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.159045 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -123.697 Base-Backbone interact. energy: -0.246 local terms energy: -117.232011 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -33.127 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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -351.623571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.623571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.774644 (E_RNA) where: Base-Base interactions energy: -241.618 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.243 local terms energy: -109.913176 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -372.439331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.439331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.780469 (E_RNA) where: Base-Base interactions energy: -248.790 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.163 local terms energy: -124.827511 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -348.202539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.202539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.393246 (E_RNA) where: Base-Base interactions energy: -234.812 where: short stacking energy: -105.425 Base-Backbone interact. energy: -0.436 local terms energy: -114.145518 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -339.636732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.636732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.002955 (E_RNA) where: Base-Base interactions energy: -227.986 where: short stacking energy: -111.261 Base-Backbone interact. energy: 0.089 local terms energy: -114.105364 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -334.312660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.312660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.279853 (E_RNA) where: Base-Base interactions energy: -226.742 where: short stacking energy: -111.666 Base-Backbone interact. energy: -0.298 local terms energy: -109.239100 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -333.883102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.883102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.405106 (E_RNA) where: Base-Base interactions energy: -218.191 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.174 local terms energy: -117.040639 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 1.522 (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: 223 Temperature: 0.900000 Total energy: -390.006605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.006605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.043560 (E_RNA) where: Base-Base interactions energy: -263.118 where: short stacking energy: -126.355 Base-Backbone interact. energy: -0.000 local terms energy: -126.925406 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -38.375 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -385.406729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.406729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.692609 (E_RNA) where: Base-Base interactions energy: -257.308 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.263 local terms energy: -128.121701 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -378.312559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.312559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.720503 (E_RNA) where: Base-Base interactions energy: -257.014 where: short stacking energy: -117.544 Base-Backbone interact. energy: -1.893 local terms energy: -120.813303 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -367.316743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.316743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.106604 (E_RNA) where: Base-Base interactions energy: -247.150 where: short stacking energy: -121.270 Base-Backbone interact. energy: -0.616 local terms energy: -120.340681 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -354.082733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.082733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.770930 (E_RNA) where: Base-Base interactions energy: -240.796 where: short stacking energy: -114.917 Base-Backbone interact. energy: -1.317 local terms energy: -113.657579 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -361.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.109386 (E_RNA) where: Base-Base interactions energy: -242.591 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.011 local terms energy: -119.507408 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -341.104410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.104410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.824762 (E_RNA) where: Base-Base interactions energy: -228.441 where: short stacking energy: -109.239 Base-Backbone interact. energy: -0.041 local terms energy: -113.342598 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -341.726627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.726627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.603530 (E_RNA) where: Base-Base interactions energy: -233.873 where: short stacking energy: -109.577 Base-Backbone interact. energy: -2.063 local terms energy: -106.666645 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.877 (S_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: 223 Temperature: 1.300000 Total energy: -327.334920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.334920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.302042 (E_RNA) where: Base-Base interactions energy: -223.374 where: short stacking energy: -108.845 Base-Backbone interact. energy: 2.223 local terms energy: -108.151165 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -336.548277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.548277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.911602 (E_RNA) where: Base-Base interactions energy: -224.857 where: short stacking energy: -116.893 Base-Backbone interact. energy: -0.609 local terms energy: -112.445532 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -406.396732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.396732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.174020 (E_RNA) where: Base-Base interactions energy: -267.028 where: short stacking energy: -140.092 Base-Backbone interact. energy: -0.116 local terms energy: -141.030009 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 1.777 (S_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: 224 Temperature: 0.950000 Total energy: -375.866298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.866298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.173092 (E_RNA) where: Base-Base interactions energy: -251.608 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.541 local terms energy: -124.024445 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -32.717 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: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -373.960323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.960323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.195567 (E_RNA) where: Base-Base interactions energy: -251.065 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.023 local terms energy: -123.107162 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -30.730 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -362.642532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.642532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.031810 (E_RNA) where: Base-Base interactions energy: -244.035 where: short stacking energy: -117.830 Base-Backbone interact. energy: -2.082 local terms energy: -116.915170 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -373.430879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.430879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.047634 (E_RNA) where: Base-Base interactions energy: -236.438 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.421 local terms energy: -138.187717 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -363.604677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.604677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.544080 (E_RNA) where: Base-Base interactions energy: -237.940 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.043 local terms energy: -126.560862 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -336.618389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.618389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.553023 (E_RNA) where: Base-Base interactions energy: -221.492 where: short stacking energy: -109.920 Base-Backbone interact. energy: -0.039 local terms energy: -116.022428 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -324.708231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.708231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.059175 (E_RNA) where: Base-Base interactions energy: -218.233 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.164 local terms energy: -107.662210 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -337.604707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.604707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.981349 (E_RNA) where: Base-Base interactions energy: -225.543 where: short stacking energy: -112.396 Base-Backbone interact. energy: -0.050 local terms energy: -113.387478 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -332.322392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.322392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.752946 (E_RNA) where: Base-Base interactions energy: -224.662 where: short stacking energy: -114.885 Base-Backbone interact. energy: -0.016 local terms energy: -108.074834 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -396.249837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.249837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.288325 (E_RNA) where: Base-Base interactions energy: -260.223 where: short stacking energy: -129.622 Base-Backbone interact. energy: -0.021 local terms energy: -137.043487 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -389.320967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.320967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.027570 (E_RNA) where: Base-Base interactions energy: -250.347 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.346 local terms energy: -139.334757 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -381.232234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.232234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.993413 (E_RNA) where: Base-Base interactions energy: -249.117 where: short stacking energy: -123.395 Base-Backbone interact. energy: -0.057 local terms energy: -132.818967 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -35.109 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: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -367.578387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.578387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.534593 (E_RNA) where: Base-Base interactions energy: -246.488 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.193 local terms energy: -121.854101 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -363.578112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.578112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.185441 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -115.326 Base-Backbone interact. energy: -2.861 local terms energy: -119.087185 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 1.607 (S_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: 225 Temperature: 1.150000 Total energy: -352.604436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.604436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.650375 (E_RNA) where: Base-Base interactions energy: -241.106 where: short stacking energy: -113.390 Base-Backbone interact. energy: 0.077 local terms energy: -111.621892 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -364.704953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.704953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.977559 (E_RNA) where: Base-Base interactions energy: -237.868 where: short stacking energy: -121.147 Base-Backbone interact. energy: -0.057 local terms energy: -128.052620 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -332.566850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.566850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.429824 (E_RNA) where: Base-Base interactions energy: -229.823 where: short stacking energy: -107.877 Base-Backbone interact. energy: 0.422 local terms energy: -104.029098 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -340.686325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.686325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.223113 (E_RNA) where: Base-Base interactions energy: -229.461 where: short stacking energy: -115.473 Base-Backbone interact. energy: 0.006 local terms energy: -112.768381 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -325.358363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.358363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.222325 (E_RNA) where: Base-Base interactions energy: -219.866 where: short stacking energy: -97.520 Base-Backbone interact. energy: -0.048 local terms energy: -106.308170 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.864 (S_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: 226 Temperature: 0.900000 Total energy: -397.753441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.753441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.137173 (E_RNA) where: Base-Base interactions energy: -263.228 where: short stacking energy: -134.854 Base-Backbone interact. energy: -0.049 local terms energy: -134.860327 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -41.063 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: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -381.208349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.208349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.365797 (E_RNA) where: Base-Base interactions energy: -251.643 where: short stacking energy: -124.670 Base-Backbone interact. energy: -0.042 local terms energy: -130.680615 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -378.816050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.816050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.102743 (E_RNA) where: Base-Base interactions energy: -259.807 where: short stacking energy: -126.142 Base-Backbone interact. energy: -0.102 local terms energy: -119.193395 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -36.870 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -374.699253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.699253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.333919 (E_RNA) where: Base-Base interactions energy: -247.688 where: short stacking energy: -125.955 Base-Backbone interact. energy: -0.004 local terms energy: -128.641698 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -362.307690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.307690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.217789 (E_RNA) where: Base-Base interactions energy: -241.131 where: short stacking energy: -118.160 Base-Backbone interact. energy: -0.161 local terms energy: -121.925837 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -343.578579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.578579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.727630 (E_RNA) where: Base-Base interactions energy: -233.423 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.038 local terms energy: -110.267241 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -26.984 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: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -354.073300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.073300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.838368 (E_RNA) where: Base-Base interactions energy: -234.320 where: short stacking energy: -122.180 Base-Backbone interact. energy: -0.226 local terms energy: -123.292909 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -338.973774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.973774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.529552 (E_RNA) where: Base-Base interactions energy: -228.310 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.046 local terms energy: -112.174382 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -341.866866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.866866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.254265 (E_RNA) where: Base-Base interactions energy: -223.014 where: short stacking energy: -99.691 Base-Backbone interact. energy: -0.448 local terms energy: -118.792447 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -329.859078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.859078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.076960 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -107.511 Base-Backbone interact. energy: -2.318 local terms energy: -99.618451 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -30.501 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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -397.643638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.643638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.611877 (E_RNA) where: Base-Base interactions energy: -263.081 where: short stacking energy: -139.368 Base-Backbone interact. energy: -0.043 local terms energy: -135.488529 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -397.106426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.106426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.945517 (E_RNA) where: Base-Base interactions energy: -265.518 where: short stacking energy: -134.426 Base-Backbone interact. energy: 0.162 local terms energy: -132.590275 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -378.269343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.269343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.125678 (E_RNA) where: Base-Base interactions energy: -246.645 where: short stacking energy: -121.804 Base-Backbone interact. energy: -0.422 local terms energy: -132.059334 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -376.506809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.506809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.884215 (E_RNA) where: Base-Base interactions energy: -253.150 where: short stacking energy: -130.658 Base-Backbone interact. energy: -0.740 local terms energy: -122.994086 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -368.943490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.943490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.128457 (E_RNA) where: Base-Base interactions energy: -249.767 where: short stacking energy: -114.386 Base-Backbone interact. energy: -0.311 local terms energy: -119.050020 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -33.602 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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -357.229677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.229677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.326605 (E_RNA) where: Base-Base interactions energy: -232.209 where: short stacking energy: -116.382 Base-Backbone interact. energy: -1.189 local terms energy: -124.929457 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.097 (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: 227 Temperature: 1.200000 Total energy: -349.925025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.925025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.419104 (E_RNA) where: Base-Base interactions energy: -239.141 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.603 local terms energy: -110.674605 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -338.537467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.537467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.896547 (E_RNA) where: Base-Base interactions energy: -228.140 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.318 local terms energy: -110.438625 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -337.149170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.149170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.822128 (E_RNA) where: Base-Base interactions energy: -214.684 where: short stacking energy: -113.334 Base-Backbone interact. energy: -0.053 local terms energy: -124.085218 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -315.200044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.200044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.705587 (E_RNA) where: Base-Base interactions energy: -205.366 where: short stacking energy: -102.987 Base-Backbone interact. energy: -0.004 local terms energy: -112.335047 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -394.894732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.894732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.304222 (E_RNA) where: Base-Base interactions energy: -256.435 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.026 local terms energy: -138.842602 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -397.327642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.327642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.154650 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -135.534 Base-Backbone interact. energy: -2.820 local terms energy: -130.667515 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -382.003767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.003767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.154649 (E_RNA) where: Base-Base interactions energy: -259.535 where: short stacking energy: -118.123 Base-Backbone interact. energy: -0.954 local terms energy: -121.664749 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -374.144360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.400416 (E_RNA) where: Base-Base interactions energy: -249.675 where: short stacking energy: -119.028 Base-Backbone interact. energy: -1.217 local terms energy: -123.508468 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -38.189 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -365.337865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.337865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.830559 (E_RNA) where: Base-Base interactions energy: -246.652 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.670 local terms energy: -120.509015 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -349.106567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.106567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.826128 (E_RNA) where: Base-Base interactions energy: -233.974 where: short stacking energy: -112.292 Base-Backbone interact. energy: -0.484 local terms energy: -115.367735 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -356.970493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.970493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.858904 (E_RNA) where: Base-Base interactions energy: -243.819 where: short stacking energy: -119.365 Base-Backbone interact. energy: -1.140 local terms energy: -112.899422 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -335.378177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.378177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.298324 (E_RNA) where: Base-Base interactions energy: -232.199 where: short stacking energy: -105.612 Base-Backbone interact. energy: -0.179 local terms energy: -103.920586 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -327.333228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.333228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.058858 (E_RNA) where: Base-Base interactions energy: -217.369 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.030 local terms energy: -110.659967 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -323.851149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.136501 (E_RNA) where: Base-Base interactions energy: -211.289 where: short stacking energy: -99.520 Base-Backbone interact. energy: 0.513 local terms energy: -113.360842 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -397.475048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.475048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.962817 (E_RNA) where: Base-Base interactions energy: -270.053 where: short stacking energy: -132.919 Base-Backbone interact. energy: -0.746 local terms energy: -127.164069 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -39.831 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: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -385.807622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.807622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.782511 (E_RNA) where: Base-Base interactions energy: -260.779 where: short stacking energy: -124.847 Base-Backbone interact. energy: -0.381 local terms energy: -125.622879 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.975 (S_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: 229 Temperature: 1.000000 Total energy: -379.329367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.329367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.845305 (E_RNA) where: Base-Base interactions energy: -245.444 where: short stacking energy: -121.295 Base-Backbone interact. energy: -0.109 local terms energy: -134.292585 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -369.923094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.923094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.311836 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.021 local terms energy: -114.300922 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -371.193206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.193206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.384261 (E_RNA) where: Base-Base interactions energy: -247.965 where: short stacking energy: -120.423 Base-Backbone interact. energy: -0.038 local terms energy: -123.381482 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -35.258 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -355.690833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.690833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.439672 (E_RNA) where: Base-Base interactions energy: -251.389 where: short stacking energy: -121.336 Base-Backbone interact. energy: -0.010 local terms energy: -106.040854 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 1.749 (S_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: 229 Temperature: 1.200000 Total energy: -356.872673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.872673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.173778 (E_RNA) where: Base-Base interactions energy: -239.097 where: short stacking energy: -120.003 Base-Backbone interact. energy: -0.424 local terms energy: -117.653160 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -36.452 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -341.117147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.117147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.343146 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -111.264 Base-Backbone interact. energy: -0.218 local terms energy: -112.264253 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -345.219475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.219475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.454353 (E_RNA) where: Base-Base interactions energy: -235.837 where: short stacking energy: -118.389 Base-Backbone interact. energy: 0.254 local terms energy: -109.871792 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -33.881 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -318.314511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.314511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.601756 (E_RNA) where: Base-Base interactions energy: -216.228 where: short stacking energy: -100.226 Base-Backbone interact. energy: -0.258 local terms energy: -102.115746 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -401.508886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.508886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.526017 (E_RNA) where: Base-Base interactions energy: -267.366 where: short stacking energy: -135.724 Base-Backbone interact. energy: -0.028 local terms energy: -135.132056 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -393.093312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.093312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.423203 (E_RNA) where: Base-Base interactions energy: -267.359 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.175 local terms energy: -125.889197 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -36.869 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -378.793798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.793798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.399906 (E_RNA) where: Base-Base interactions energy: -253.677 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.614 local terms energy: -126.108735 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 1.606 (S_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: 230 Temperature: 1.050000 Total energy: -381.668276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.668276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.768341 (E_RNA) where: Base-Base interactions energy: -256.688 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.015 local terms energy: -126.066126 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -371.243263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.243263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.405659 (E_RNA) where: Base-Base interactions energy: -245.343 where: short stacking energy: -124.901 Base-Backbone interact. energy: -0.005 local terms energy: -127.057678 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 1.162 (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: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -359.699885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.699885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.263332 (E_RNA) where: Base-Base interactions energy: -237.575 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.045 local terms energy: -125.643516 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -347.831936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.831936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.665225 (E_RNA) where: Base-Base interactions energy: -235.922 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.014 local terms energy: -112.728668 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -343.273243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.273243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.519250 (E_RNA) where: Base-Base interactions energy: -223.209 where: short stacking energy: -103.190 Base-Backbone interact. energy: -0.193 local terms energy: -122.117153 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -332.994774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.994774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.040415 (E_RNA) where: Base-Base interactions energy: -224.639 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.092 local terms energy: -109.309350 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -315.547578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.547578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.926950 (E_RNA) where: Base-Base interactions energy: -204.770 where: short stacking energy: -101.343 Base-Backbone interact. energy: -0.006 local terms energy: -111.151740 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -389.351417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.351417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.768669 (E_RNA) where: Base-Base interactions energy: -250.257 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.005 local terms energy: -140.506798 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -391.044703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.044703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.259889 (E_RNA) where: Base-Base interactions energy: -251.910 where: short stacking energy: -120.828 Base-Backbone interact. energy: -0.739 local terms energy: -138.611272 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -385.211184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.211184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.660465 (E_RNA) where: Base-Base interactions energy: -261.146 where: short stacking energy: -123.715 Base-Backbone interact. energy: 0.550 local terms energy: -125.064265 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -371.068302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.068302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.291192 (E_RNA) where: Base-Base interactions energy: -248.815 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.013 local terms energy: -124.463352 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 2.223 (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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -379.279545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.279545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.039194 (E_RNA) where: Base-Base interactions energy: -258.801 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.732 local terms energy: -120.505936 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -37.347 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: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -358.895463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.895463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.160149 (E_RNA) where: Base-Base interactions energy: -246.832 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.001 local terms energy: -112.327178 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -32.384 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -354.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.848702 (E_RNA) where: Base-Base interactions energy: -242.046 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.414 local terms energy: -113.388871 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -360.906392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.906392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.426620 (E_RNA) where: Base-Base interactions energy: -242.240 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.156 local terms energy: -119.030713 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -334.214031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.214031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.402701 (E_RNA) where: Base-Base interactions energy: -226.864 where: short stacking energy: -107.987 Base-Backbone interact. energy: -1.024 local terms energy: -108.514058 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 2.189 (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: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -330.537843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.537843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.512156 (E_RNA) where: Base-Base interactions energy: -222.946 where: short stacking energy: -106.341 Base-Backbone interact. energy: -1.079 local terms energy: -107.487276 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -397.300681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.300681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.242165 (E_RNA) where: Base-Base interactions energy: -262.344 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.290 local terms energy: -135.607678 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -394.717861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.968114 (E_RNA) where: Base-Base interactions energy: -265.757 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.004 local terms energy: -129.207665 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -386.553100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.553100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.875875 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.334 local terms energy: -123.451893 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -372.765684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.765684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.309822 (E_RNA) where: Base-Base interactions energy: -238.789 where: short stacking energy: -119.493 Base-Backbone interact. energy: -0.900 local terms energy: -133.621682 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -371.469751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.469751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.876513 (E_RNA) where: Base-Base interactions energy: -250.878 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.311 local terms energy: -120.687397 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -35.287 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -364.040335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.040335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.506072 (E_RNA) where: Base-Base interactions energy: -233.942 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.428 local terms energy: -130.135615 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -38.917 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: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -338.131921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.131921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.452113 (E_RNA) where: Base-Base interactions energy: -217.372 where: short stacking energy: -105.599 Base-Backbone interact. energy: 1.563 local terms energy: -123.642649 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -332.406253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.406253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.573351 (E_RNA) where: Base-Base interactions energy: -234.996 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.299 local terms energy: -98.278332 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 1.167 (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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -341.053528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.053528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.230274 (E_RNA) where: Base-Base interactions energy: -225.877 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.001 local terms energy: -116.352517 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 1.177 (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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -320.160311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.160311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.428666 (E_RNA) where: Base-Base interactions energy: -209.492 where: short stacking energy: -105.535 Base-Backbone interact. energy: -0.002 local terms energy: -113.934285 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 3.268 (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: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -397.761544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.761544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.850047 (E_RNA) where: Base-Base interactions energy: -266.308 where: short stacking energy: -134.186 Base-Backbone interact. energy: -1.231 local terms energy: -130.310737 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -381.001757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.001757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.663739 (E_RNA) where: Base-Base interactions energy: -255.224 where: short stacking energy: -131.094 Base-Backbone interact. energy: -1.182 local terms energy: -125.257675 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -384.657892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.657892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.824005 (E_RNA) where: Base-Base interactions energy: -255.984 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.215 local terms energy: -128.624401 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -380.668920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.668920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.154881 (E_RNA) where: Base-Base interactions energy: -252.919 where: short stacking energy: -127.361 Base-Backbone interact. energy: -0.175 local terms energy: -128.061343 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -370.640831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.640831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.756879 (E_RNA) where: Base-Base interactions energy: -253.495 where: short stacking energy: -123.276 Base-Backbone interact. energy: 0.453 local terms energy: -119.714793 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -351.806562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.806562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.990033 (E_RNA) where: Base-Base interactions energy: -236.129 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.444 local terms energy: -117.416678 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -348.394135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.394135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.857967 (E_RNA) where: Base-Base interactions energy: -232.202 where: short stacking energy: -114.218 Base-Backbone interact. energy: -0.361 local terms energy: -117.295074 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -336.614604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.614604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.298702 (E_RNA) where: Base-Base interactions energy: -226.119 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.482 local terms energy: -110.697560 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -312.080287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.080287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.313711 (E_RNA) where: Base-Base interactions energy: -212.218 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.472 local terms energy: -100.623599 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -317.109353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.109353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.383968 (E_RNA) where: Base-Base interactions energy: -219.892 where: short stacking energy: -107.125 Base-Backbone interact. energy: 0.021 local terms energy: -101.513100 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -398.488420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.488420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.901528 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -135.401 Base-Backbone interact. energy: -0.612 local terms energy: -134.874850 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -40.432 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: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -396.219993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.219993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.604675 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -130.793 Base-Backbone interact. energy: -0.144 local terms energy: -138.820716 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -377.660294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.660294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.365403 (E_RNA) where: Base-Base interactions energy: -254.374 where: short stacking energy: -119.650 Base-Backbone interact. energy: 0.885 local terms energy: -124.876169 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -378.831218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.831218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.601545 (E_RNA) where: Base-Base interactions energy: -248.984 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.234 local terms energy: -130.383540 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -363.377089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.377089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.030149 (E_RNA) where: Base-Base interactions energy: -251.797 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.069 local terms energy: -112.164936 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -359.257823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.257823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.049433 (E_RNA) where: Base-Base interactions energy: -243.468 where: short stacking energy: -118.475 Base-Backbone interact. energy: -1.017 local terms energy: -115.565244 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -355.114389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.114389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.511624 (E_RNA) where: Base-Base interactions energy: -237.953 where: short stacking energy: -109.518 Base-Backbone interact. energy: -0.024 local terms energy: -117.534542 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -333.799754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.799754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.793008 (E_RNA) where: Base-Base interactions energy: -224.715 where: short stacking energy: -103.602 Base-Backbone interact. energy: 2.208 local terms energy: -114.285473 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -319.203103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.203103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.964292 (E_RNA) where: Base-Base interactions energy: -213.023 where: short stacking energy: -105.812 Base-Backbone interact. energy: -0.698 local terms energy: -106.242891 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -29.904 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -300.434924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.434924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.298693 (E_RNA) where: Base-Base interactions energy: -213.821 where: short stacking energy: -106.513 Base-Backbone interact. energy: -0.438 local terms energy: -91.040365 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 4.864 (S_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: 235 Temperature: 0.900000 Total energy: -403.903108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.903108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.085097 (E_RNA) where: Base-Base interactions energy: -267.842 where: short stacking energy: -139.717 Base-Backbone interact. energy: -1.155 local terms energy: -135.088685 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -391.421988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.421988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.699846 (E_RNA) where: Base-Base interactions energy: -260.091 where: short stacking energy: -125.725 Base-Backbone interact. energy: -0.092 local terms energy: -131.517179 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -37.989 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: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -379.896538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.896538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.256480 (E_RNA) where: Base-Base interactions energy: -260.359 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.594 local terms energy: -119.303217 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -35.768 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -373.503671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.503671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.583593 (E_RNA) where: Base-Base interactions energy: -247.884 where: short stacking energy: -125.423 Base-Backbone interact. energy: -0.006 local terms energy: -126.694296 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -360.639927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.639927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.131660 (E_RNA) where: Base-Base interactions energy: -237.158 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.011 local terms energy: -124.962887 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 1.492 (S_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: -354.757892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.757892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.745745 (E_RNA) where: Base-Base interactions energy: -242.844 where: short stacking energy: -120.714 Base-Backbone interact. energy: -1.795 local terms energy: -111.106410 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.988 (S_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: 235 Temperature: 1.200000 Total energy: -347.816295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.816295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423430 (E_RNA) where: Base-Base interactions energy: -227.855 where: short stacking energy: -111.603 Base-Backbone interact. energy: -0.467 local terms energy: -120.101574 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -32.680 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -331.817635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.817635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.278979 (E_RNA) where: Base-Base interactions energy: -224.546 where: short stacking energy: -96.620 Base-Backbone interact. energy: -0.293 local terms energy: -107.439899 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -331.828607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.828607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.646245 (E_RNA) where: Base-Base interactions energy: -227.763 where: short stacking energy: -115.365 Base-Backbone interact. energy: 0.078 local terms energy: -104.961449 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -308.887830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.887830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.186386 (E_RNA) where: Base-Base interactions energy: -206.184 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.583 local terms energy: -102.418823 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -401.774941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.774941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.124739 (E_RNA) where: Base-Base interactions energy: -276.425 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.504 local terms energy: -125.195398 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -39.241 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -391.907197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.907197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.262463 (E_RNA) where: Base-Base interactions energy: -261.103 where: short stacking energy: -118.982 Base-Backbone interact. energy: -0.043 local terms energy: -131.116705 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -35.876 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -379.578487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.578487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.662543 (E_RNA) where: Base-Base interactions energy: -256.040 where: short stacking energy: -126.777 Base-Backbone interact. energy: -0.607 local terms energy: -123.015110 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -36.456 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: 236 Temperature: 1.050000 Total energy: -383.586786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.586786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.564534 (E_RNA) where: Base-Base interactions energy: -259.533 where: short stacking energy: -128.309 Base-Backbone interact. energy: -0.036 local terms energy: -124.995716 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -368.375345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.375345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.035551 (E_RNA) where: Base-Base interactions energy: -254.535 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.236 local terms energy: -115.264737 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -357.602929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.602929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.296730 (E_RNA) where: Base-Base interactions energy: -244.277 where: short stacking energy: -121.756 Base-Backbone interact. energy: -0.386 local terms energy: -114.634319 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -353.057588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.057588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.851238 (E_RNA) where: Base-Base interactions energy: -235.891 where: short stacking energy: -115.396 Base-Backbone interact. energy: 1.583 local terms energy: -119.542788 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -330.546102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.546102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.857372 (E_RNA) where: Base-Base interactions energy: -224.353 where: short stacking energy: -107.977 Base-Backbone interact. energy: -0.098 local terms energy: -109.406989 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 3.311 (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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -322.209825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.209825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.818132 (E_RNA) where: Base-Base interactions energy: -217.992 where: short stacking energy: -94.709 Base-Backbone interact. energy: -0.810 local terms energy: -104.016187 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -30.945 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -352.439935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.439935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.693377 (E_RNA) where: Base-Base interactions energy: -239.506 where: short stacking energy: -114.046 Base-Backbone interact. energy: -0.005 local terms energy: -113.182775 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -31.407 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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -391.795380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.795380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.639421 (E_RNA) where: Base-Base interactions energy: -254.257 where: short stacking energy: -130.099 Base-Backbone interact. energy: -0.011 local terms energy: -138.371622 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. 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: -386.906958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.906958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.103073 (E_RNA) where: Base-Base interactions energy: -260.998 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.004 local terms energy: -126.101483 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -391.466156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.466156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.745166 (E_RNA) where: Base-Base interactions energy: -264.965 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.005 local terms energy: -126.775373 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -368.797025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.797025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443508 (E_RNA) where: Base-Base interactions energy: -246.635 where: short stacking energy: -124.895 Base-Backbone interact. energy: -0.161 local terms energy: -122.647770 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -354.139154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.139154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.198415 (E_RNA) where: Base-Base interactions energy: -231.318 where: short stacking energy: -113.399 Base-Backbone interact. energy: -0.003 local terms energy: -123.877430 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -361.405617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.405617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.956307 (E_RNA) where: Base-Base interactions energy: -242.828 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.244 local terms energy: -121.883818 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 3.551 (S_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: 237 Temperature: 1.200000 Total energy: -346.946902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.946902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.740260 (E_RNA) where: Base-Base interactions energy: -240.487 where: short stacking energy: -118.106 Base-Backbone interact. energy: -0.219 local terms energy: -107.034284 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.793 (S_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: 237 Temperature: 1.250000 Total energy: -326.890055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.890055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.416837 (E_RNA) where: Base-Base interactions energy: -213.154 where: short stacking energy: -95.820 Base-Backbone interact. energy: -0.834 local terms energy: -114.428552 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -334.354319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.354319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.246062 (E_RNA) where: Base-Base interactions energy: -228.873 where: short stacking energy: -114.238 Base-Backbone interact. energy: 0.511 local terms energy: -106.884698 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -321.855614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.855614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.535025 (E_RNA) where: Base-Base interactions energy: -217.740 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.194 local terms energy: -106.601807 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 2.679 (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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -396.760226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.760226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.407084 (E_RNA) where: Base-Base interactions energy: -260.537 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.546 local terms energy: -136.324295 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -394.948056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.948056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.746887 (E_RNA) where: Base-Base interactions energy: -256.898 where: short stacking energy: -127.063 Base-Backbone interact. energy: -0.447 local terms energy: -138.402124 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -41.130 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -380.315396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.315396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.359479 (E_RNA) where: Base-Base interactions energy: -254.064 where: short stacking energy: -125.357 Base-Backbone interact. energy: -3.129 local terms energy: -124.166798 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -370.490659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.490659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.004756 (E_RNA) where: Base-Base interactions energy: -249.747 where: short stacking energy: -112.845 Base-Backbone interact. energy: 0.136 local terms energy: -121.393141 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -365.126590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.126590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.507966 (E_RNA) where: Base-Base interactions energy: -243.097 where: short stacking energy: -118.972 Base-Backbone interact. energy: 0.134 local terms energy: -123.544960 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -355.871265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.871265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.027523 (E_RNA) where: Base-Base interactions energy: -232.268 where: short stacking energy: -116.588 Base-Backbone interact. energy: -0.642 local terms energy: -124.118331 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -350.962435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.962435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.389487 (E_RNA) where: Base-Base interactions energy: -232.677 where: short stacking energy: -108.997 Base-Backbone interact. energy: -0.514 local terms energy: -119.198310 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 1.427 (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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -335.083439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.083439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.452542 (E_RNA) where: Base-Base interactions energy: -222.598 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.029 local terms energy: -114.824999 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -332.865774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.865774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.732284 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -105.603 Base-Backbone interact. energy: -0.121 local terms energy: -104.424083 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 1.867 (S_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: 238 Temperature: 1.350000 Total energy: -361.778300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.778300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.343819 (E_RNA) where: Base-Base interactions energy: -236.731 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.198 local terms energy: -125.415765 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -403.579071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.579071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.305677 (E_RNA) where: Base-Base interactions energy: -266.317 where: short stacking energy: -134.907 Base-Backbone interact. energy: -2.865 local terms energy: -135.123393 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -395.105940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.105940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.285060 (E_RNA) where: Base-Base interactions energy: -269.313 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.104 local terms energy: -125.868004 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -382.338298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.338298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.785127 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -126.860 Base-Backbone interact. energy: -0.855 local terms energy: -131.498406 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -397.534184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.534184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.671125 (E_RNA) where: Base-Base interactions energy: -262.486 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.246 local terms energy: -135.940053 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -366.107087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.107087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.631645 (E_RNA) where: Base-Base interactions energy: -238.150 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.341 local terms energy: -128.140241 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -364.715569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.715569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.261426 (E_RNA) where: Base-Base interactions energy: -245.750 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.028 local terms energy: -120.483370 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -347.011650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.751835 (E_RNA) where: Base-Base interactions energy: -229.119 where: short stacking energy: -111.335 Base-Backbone interact. energy: -0.003 local terms energy: -118.629937 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -327.077942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.077942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.085852 (E_RNA) where: Base-Base interactions energy: -215.576 where: short stacking energy: -91.037 Base-Backbone interact. energy: -0.107 local terms energy: -113.402805 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 2.008 (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: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -331.765598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.765598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.203026 (E_RNA) where: Base-Base interactions energy: -230.180 where: short stacking energy: -109.305 Base-Backbone interact. energy: -0.324 local terms energy: -102.699485 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 1.437 (S_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: 239 Temperature: 1.350000 Total energy: -326.417704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.417704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.553648 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -99.260 Base-Backbone interact. energy: -0.576 local terms energy: -104.149829 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -398.485289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.485289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.671600 (E_RNA) where: Base-Base interactions energy: -272.623 where: short stacking energy: -133.574 Base-Backbone interact. energy: -0.059 local terms energy: -125.990511 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -391.666689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.666689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.842135 (E_RNA) where: Base-Base interactions energy: -264.238 where: short stacking energy: -132.438 Base-Backbone interact. energy: -1.555 local terms energy: -127.048892 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -391.703563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.703563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.243995 (E_RNA) where: Base-Base interactions energy: -267.310 where: short stacking energy: -130.759 Base-Backbone interact. energy: -0.071 local terms energy: -124.863096 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -36.983 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -372.592758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.592758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.828069 (E_RNA) where: Base-Base interactions energy: -252.757 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.966 local terms energy: -120.105585 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 1.235 (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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -375.370695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.370695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.919325 (E_RNA) where: Base-Base interactions energy: -240.489 where: short stacking energy: -118.545 Base-Backbone interact. energy: -0.004 local terms energy: -135.427210 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -352.034553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.034553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.223923 (E_RNA) where: Base-Base interactions energy: -233.072 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.613 local terms energy: -119.539180 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 1.189 (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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -341.689109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.689109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.146706 (E_RNA) where: Base-Base interactions energy: -233.541 where: short stacking energy: -97.366 Base-Backbone interact. energy: -0.147 local terms energy: -108.458574 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -29.818 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -338.316561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.316561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.356724 (E_RNA) where: Base-Base interactions energy: -237.775 where: short stacking energy: -110.849 Base-Backbone interact. energy: -0.004 local terms energy: -103.577401 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -329.934997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.934997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.594312 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.451 local terms energy: -108.076749 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 3.659 (S_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: 240 Temperature: 1.350000 Total energy: -313.615702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.615702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.839368 (E_RNA) where: Base-Base interactions energy: -207.746 where: short stacking energy: -110.808 Base-Backbone interact. energy: -0.108 local terms energy: -107.985611 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -392.593624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.593624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.066729 (E_RNA) where: Base-Base interactions energy: -269.517 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.655 local terms energy: -122.894634 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -385.397133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.397133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.465852 (E_RNA) where: Base-Base interactions energy: -249.508 where: short stacking energy: -124.740 Base-Backbone interact. energy: -0.104 local terms energy: -136.853528 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 1.069 (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: 241 Temperature: 1.000000 Total energy: -375.920053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.920053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.262930 (E_RNA) where: Base-Base interactions energy: -247.220 where: short stacking energy: -119.057 Base-Backbone interact. energy: -0.402 local terms energy: -129.640806 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -361.197532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.197532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.606930 (E_RNA) where: Base-Base interactions energy: -239.978 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.165 local terms energy: -121.463983 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -367.381768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.381768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.506724 (E_RNA) where: Base-Base interactions energy: -255.448 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.044 local terms energy: -112.014845 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -364.780990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.780990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.567579 (E_RNA) where: Base-Base interactions energy: -238.635 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.775 local terms energy: -126.156950 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -358.623958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.623958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.157290 (E_RNA) where: Base-Base interactions energy: -246.264 where: short stacking energy: -115.731 Base-Backbone interact. energy: 1.758 local terms energy: -114.651411 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -338.436303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.436303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.668961 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -104.440 Base-Backbone interact. energy: -0.111 local terms energy: -106.424466 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -340.661323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.661323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.021285 (E_RNA) where: Base-Base interactions energy: -232.289 where: short stacking energy: -119.333 Base-Backbone interact. energy: -0.474 local terms energy: -108.258603 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -30.296 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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -336.446850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.446850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.906180 (E_RNA) where: Base-Base interactions energy: -234.085 where: short stacking energy: -106.218 Base-Backbone interact. energy: -0.046 local terms energy: -102.775288 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -394.559502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.559502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.706165 (E_RNA) where: Base-Base interactions energy: -260.220 where: short stacking energy: -124.388 Base-Backbone interact. energy: -0.280 local terms energy: -135.206288 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -397.780344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.780344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.822115 (E_RNA) where: Base-Base interactions energy: -265.241 where: short stacking energy: -137.058 Base-Backbone interact. energy: -1.629 local terms energy: -131.951308 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 1.042 (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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -382.058571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.058571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.664782 (E_RNA) where: Base-Base interactions energy: -250.882 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.020 local terms energy: -131.762864 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -383.243722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.243722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.398178 (E_RNA) where: Base-Base interactions energy: -251.666 where: short stacking energy: -129.784 Base-Backbone interact. energy: -1.162 local terms energy: -131.570050 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -371.556450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.556450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.597110 (E_RNA) where: Base-Base interactions energy: -253.089 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.014 local terms energy: -118.493176 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -34.158 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: 242 Temperature: 1.150000 Total energy: -363.135978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.135978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.343088 (E_RNA) where: Base-Base interactions energy: -248.152 where: short stacking energy: -117.276 Base-Backbone interact. energy: -0.246 local terms energy: -114.945082 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -343.409864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.409864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.747970 (E_RNA) where: Base-Base interactions energy: -233.530 where: short stacking energy: -108.933 Base-Backbone interact. energy: -0.051 local terms energy: -110.166790 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -335.882219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.882219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.891628 (E_RNA) where: Base-Base interactions energy: -223.590 where: short stacking energy: -117.018 Base-Backbone interact. energy: -0.383 local terms energy: -112.918866 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -35.817 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -314.306104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.306104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.210268 (E_RNA) where: Base-Base interactions energy: -203.656 where: short stacking energy: -97.158 Base-Backbone interact. energy: -0.588 local terms energy: -110.966407 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -320.974274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.974274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.190076 (E_RNA) where: Base-Base interactions energy: -215.609 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.045 local terms energy: -106.536384 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 1.216 (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: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -403.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.266306 (E_RNA) where: Base-Base interactions energy: -258.369 where: short stacking energy: -131.242 Base-Backbone interact. energy: -1.399 local terms energy: -144.498286 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -393.225248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.225248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.289407 (E_RNA) where: Base-Base interactions energy: -259.474 where: short stacking energy: -132.012 Base-Backbone interact. energy: -0.286 local terms energy: -134.528873 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 1.064 (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: 243 Temperature: 1.000000 Total energy: -388.020789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.020789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.845536 (E_RNA) where: Base-Base interactions energy: -256.446 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.581 local terms energy: -131.818969 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -364.022232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.022232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.840184 (E_RNA) where: Base-Base interactions energy: -239.665 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.458 local terms energy: -124.716872 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -368.426250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.426250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.650977 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -119.633 Base-Backbone interact. energy: -0.303 local terms energy: -116.566946 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -363.214255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.214255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.538015 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.284 local terms energy: -126.296632 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -338.979268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.979268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.695213 (E_RNA) where: Base-Base interactions energy: -227.634 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.404 local terms energy: -114.657363 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -325.422409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.422409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.045841 (E_RNA) where: Base-Base interactions energy: -210.915 where: short stacking energy: -107.999 Base-Backbone interact. energy: -0.308 local terms energy: -116.822444 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 2.623 (S_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: -338.018980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.018980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.485237 (E_RNA) where: Base-Base interactions energy: -220.113 where: short stacking energy: -103.092 Base-Backbone interact. energy: -0.120 local terms energy: -119.251981 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -314.925595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.925595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.653906 (E_RNA) where: Base-Base interactions energy: -215.735 where: short stacking energy: -107.471 Base-Backbone interact. energy: -0.503 local terms energy: -101.415647 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -399.935865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.935865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.698095 (E_RNA) where: Base-Base interactions energy: -273.200 where: short stacking energy: -140.260 Base-Backbone interact. energy: -0.043 local terms energy: -127.455065 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -391.092899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.092899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.634406 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.582 local terms energy: -135.145078 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -375.431991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.431991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.196533 (E_RNA) where: Base-Base interactions energy: -252.846 where: short stacking energy: -129.971 Base-Backbone interact. energy: -1.362 local terms energy: -121.988753 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -374.086124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.086124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.245711 (E_RNA) where: Base-Base interactions energy: -252.689 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.019 local terms energy: -122.537439 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -367.025794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.025794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.177966 (E_RNA) where: Base-Base interactions energy: -238.415 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.619 local terms energy: -129.144157 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -360.995518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.995518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.641667 (E_RNA) where: Base-Base interactions energy: -246.077 where: short stacking energy: -118.377 Base-Backbone interact. energy: 0.628 local terms energy: -116.192732 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -351.765202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.765202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.825318 (E_RNA) where: Base-Base interactions energy: -243.096 where: short stacking energy: -118.273 Base-Backbone interact. energy: 1.559 local terms energy: -111.288555 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 1.060 (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: 244 Temperature: 1.250000 Total energy: -336.093779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.093779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.018022 (E_RNA) where: Base-Base interactions energy: -229.002 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.291 local terms energy: -107.725196 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.924 (S_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: 244 Temperature: 1.300000 Total energy: -335.501404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.501404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.019868 (E_RNA) where: Base-Base interactions energy: -228.540 where: short stacking energy: -106.763 Base-Backbone interact. energy: -0.200 local terms energy: -108.279100 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -302.620740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.620740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.068025 (E_RNA) where: Base-Base interactions energy: -189.019 where: short stacking energy: -85.774 Base-Backbone interact. energy: -0.597 local terms energy: -114.451783 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -405.084483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.084483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.227038 (E_RNA) where: Base-Base interactions energy: -266.348 where: short stacking energy: -133.627 Base-Backbone interact. energy: -0.701 local terms energy: -139.177481 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 1.143 (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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -384.715417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.715417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.337512 (E_RNA) where: Base-Base interactions energy: -255.930 where: short stacking energy: -127.338 Base-Backbone interact. energy: -0.061 local terms energy: -129.346398 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -389.882203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.622122 (E_RNA) where: Base-Base interactions energy: -261.547 where: short stacking energy: -132.831 Base-Backbone interact. energy: -0.323 local terms energy: -128.751766 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -380.839575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.839575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.164598 (E_RNA) where: Base-Base interactions energy: -255.730 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.045 local terms energy: -125.390112 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -39.016 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -370.132068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.132068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.246733 (E_RNA) where: Base-Base interactions energy: -245.075 where: short stacking energy: -118.793 Base-Backbone interact. energy: -0.242 local terms energy: -124.930250 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -37.919 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: 245 Temperature: 1.150000 Total energy: -369.719162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.719162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.981373 (E_RNA) where: Base-Base interactions energy: -250.159 where: short stacking energy: -110.082 Base-Backbone interact. energy: -0.229 local terms energy: -119.594103 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -345.160882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.160882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.700411 (E_RNA) where: Base-Base interactions energy: -224.573 where: short stacking energy: -105.336 Base-Backbone interact. energy: -0.633 local terms energy: -120.494970 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -35.497 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: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -342.443935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.443935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.960128 (E_RNA) where: Base-Base interactions energy: -234.166 where: short stacking energy: -116.149 Base-Backbone interact. energy: -0.886 local terms energy: -109.908410 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 2.516 (S_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: -322.614240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.614240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.796440 (E_RNA) where: Base-Base interactions energy: -220.122 where: short stacking energy: -109.547 Base-Backbone interact. energy: -0.027 local terms energy: -104.647549 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -326.008212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.008212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.857087 (E_RNA) where: Base-Base interactions energy: -210.088 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.030 local terms energy: -116.739336 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -394.987921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.987921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.216271 (E_RNA) where: Base-Base interactions energy: -257.704 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.293 local terms energy: -138.220045 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -382.483099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.483099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.797660 (E_RNA) where: Base-Base interactions energy: -255.685 where: short stacking energy: -125.540 Base-Backbone interact. energy: -0.287 local terms energy: -126.825764 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -381.354345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.354345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.436051 (E_RNA) where: Base-Base interactions energy: -253.968 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.435 local terms energy: -128.033551 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -382.714657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.714657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.528263 (E_RNA) where: Base-Base interactions energy: -249.507 where: short stacking energy: -130.995 Base-Backbone interact. energy: -0.104 local terms energy: -133.918041 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -356.510547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.510547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.175943 (E_RNA) where: Base-Base interactions energy: -241.852 where: short stacking energy: -123.205 Base-Backbone interact. energy: -2.067 local terms energy: -113.256802 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -348.958816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.958816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.768259 (E_RNA) where: Base-Base interactions energy: -238.667 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.155 local terms energy: -110.945726 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.809 (S_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: 246 Temperature: 1.200000 Total energy: -349.316729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.316729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.056899 (E_RNA) where: Base-Base interactions energy: -229.891 where: short stacking energy: -111.155 Base-Backbone interact. energy: -0.620 local terms energy: -119.545920 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -337.234234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.234234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.076813 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -104.080 Base-Backbone interact. energy: 0.008 local terms energy: -111.925441 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.843 (S_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: 246 Temperature: 1.300000 Total energy: -328.039688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.039688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.635758 (E_RNA) where: Base-Base interactions energy: -217.392 where: short stacking energy: -101.828 Base-Backbone interact. energy: -0.227 local terms energy: -113.016305 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -334.052674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.052674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.477784 (E_RNA) where: Base-Base interactions energy: -229.760 where: short stacking energy: -104.195 Base-Backbone interact. energy: -0.002 local terms energy: -104.716299 where: bonds (distance) C4'-P energy: -7.733 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -402.094760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.094760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.584730 (E_RNA) where: Base-Base interactions energy: -261.867 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.314 local terms energy: -140.404557 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -42.382 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -385.716246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.025829 (E_RNA) where: Base-Base interactions energy: -263.876 where: short stacking energy: -132.632 Base-Backbone interact. energy: -0.662 local terms energy: -121.487357 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -375.853303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.853303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.089199 (E_RNA) where: Base-Base interactions energy: -257.287 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.241 local terms energy: -118.561475 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -374.257298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.257298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.052691 (E_RNA) where: Base-Base interactions energy: -253.764 where: short stacking energy: -127.059 Base-Backbone interact. energy: 0.715 local terms energy: -122.003140 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.795 (S_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: -369.609745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.609745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.102337 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -129.907 Base-Backbone interact. energy: -0.861 local terms energy: -116.364367 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -361.157409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.157409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.374471 (E_RNA) where: Base-Base interactions energy: -243.030 where: short stacking energy: -111.372 Base-Backbone interact. energy: -0.099 local terms energy: -118.245947 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -343.286971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.286971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.588467 (E_RNA) where: Base-Base interactions energy: -236.748 where: short stacking energy: -114.226 Base-Backbone interact. energy: 0.826 local terms energy: -108.665895 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 1.301 (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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -348.268262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.268262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.324562 (E_RNA) where: Base-Base interactions energy: -233.566 where: short stacking energy: -107.650 Base-Backbone interact. energy: 0.741 local terms energy: -116.499593 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -324.798539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.798539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.894164 (E_RNA) where: Base-Base interactions energy: -211.474 where: short stacking energy: -99.686 Base-Backbone interact. energy: 0.493 local terms energy: -114.913634 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -320.496374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.496374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.560525 (E_RNA) where: Base-Base interactions energy: -210.302 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.513 local terms energy: -112.745885 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 3.064 (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: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -404.897612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.897612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.049155 (E_RNA) where: Base-Base interactions energy: -270.469 where: short stacking energy: -132.432 Base-Backbone interact. energy: -0.429 local terms energy: -134.151388 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -40.469 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: 248 Temperature: 0.950000 Total energy: -389.401438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.401438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.510707 (E_RNA) where: Base-Base interactions energy: -259.138 where: short stacking energy: -126.829 Base-Backbone interact. energy: -0.014 local terms energy: -131.358539 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -382.364353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.364353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.939918 (E_RNA) where: Base-Base interactions energy: -254.096 where: short stacking energy: -130.437 Base-Backbone interact. energy: -0.125 local terms energy: -129.718993 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 1.576 (S_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: 248 Temperature: 1.050000 Total energy: -367.588100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.588100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.551345 (E_RNA) where: Base-Base interactions energy: -250.256 where: short stacking energy: -127.199 Base-Backbone interact. energy: -0.423 local terms energy: -117.872369 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -353.186808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.186808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.615574 (E_RNA) where: Base-Base interactions energy: -235.246 where: short stacking energy: -104.657 Base-Backbone interact. energy: -0.726 local terms energy: -117.643412 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -364.923717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.923717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.369993 (E_RNA) where: Base-Base interactions energy: -245.789 where: short stacking energy: -117.956 Base-Backbone interact. energy: -0.107 local terms energy: -119.474365 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -350.590777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.590777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.983801 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.166 local terms energy: -117.576813 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -345.350567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.350567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.868440 (E_RNA) where: Base-Base interactions energy: -244.555 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.032 local terms energy: -101.280951 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -347.118709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.118709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.518804 (E_RNA) where: Base-Base interactions energy: -231.471 where: short stacking energy: -105.286 Base-Backbone interact. energy: 1.982 local terms energy: -118.029331 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -36.383 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: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -327.043561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.043561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.422253 (E_RNA) where: Base-Base interactions energy: -225.174 where: short stacking energy: -99.549 Base-Backbone interact. energy: -1.534 local terms energy: -100.714702 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -398.243605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.243605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.371670 (E_RNA) where: Base-Base interactions energy: -269.377 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.007 local terms energy: -128.987928 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -35.520 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: 249 Temperature: 0.950000 Total energy: -385.898041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.898041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.600314 (E_RNA) where: Base-Base interactions energy: -255.675 where: short stacking energy: -129.132 Base-Backbone interact. energy: -1.036 local terms energy: -129.888682 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -392.589036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.589036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.274932 (E_RNA) where: Base-Base interactions energy: -255.523 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.003 local terms energy: -139.749670 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 2.686 (S_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: 249 Temperature: 1.050000 Total energy: -373.009661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.009661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.961607 (E_RNA) where: Base-Base interactions energy: -241.294 where: short stacking energy: -111.942 Base-Backbone interact. energy: -1.128 local terms energy: -131.539670 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. 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: -349.175613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.175613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.888624 (E_RNA) where: Base-Base interactions energy: -233.768 where: short stacking energy: -112.192 Base-Backbone interact. energy: -0.025 local terms energy: -116.095768 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -32.677 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: 249 Temperature: 1.150000 Total energy: -364.807248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.807248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.088868 (E_RNA) where: Base-Base interactions energy: -247.295 where: short stacking energy: -108.181 Base-Backbone interact. energy: -0.341 local terms energy: -117.452978 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -343.433251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.433251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.230543 (E_RNA) where: Base-Base interactions energy: -220.507 where: short stacking energy: -106.499 Base-Backbone interact. energy: -0.224 local terms energy: -126.498755 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 3.797 (S_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: -337.092640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.092640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.677263 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.512 local terms energy: -104.703420 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -332.283398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.283398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.066108 (E_RNA) where: Base-Base interactions energy: -226.229 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.660 local terms energy: -106.176930 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -303.543611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.543611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.901791 (E_RNA) where: Base-Base interactions energy: -202.710 where: short stacking energy: -100.175 Base-Backbone interact. energy: -0.095 local terms energy: -103.096983 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 2.358 (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: 250 Temperature: 0.900000 Total energy: -401.392522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.392522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.541811 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -128.326 Base-Backbone interact. energy: -0.050 local terms energy: -128.730819 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -35.722 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: 250 Temperature: 0.950000 Total energy: -389.486751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.486751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.128729 (E_RNA) where: Base-Base interactions energy: -251.979 where: short stacking energy: -121.009 Base-Backbone interact. energy: -0.900 local terms energy: -137.250434 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -386.977003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.977003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.761058 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -133.595 Base-Backbone interact. energy: -0.002 local terms energy: -125.131865 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 1.784 (S_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: 250 Temperature: 1.050000 Total energy: -361.559624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.559624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.423751 (E_RNA) where: Base-Base interactions energy: -246.967 where: short stacking energy: -113.867 Base-Backbone interact. energy: -0.533 local terms energy: -115.924162 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 1.864 (S_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: 250 Temperature: 1.100000 Total energy: -368.524791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.524791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.016497 (E_RNA) where: Base-Base interactions energy: -249.556 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.380 local terms energy: -119.080429 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -347.858780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.858780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.656518 (E_RNA) where: Base-Base interactions energy: -232.473 where: short stacking energy: -123.345 Base-Backbone interact. energy: 3.970 local terms energy: -120.153927 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -347.580131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.580131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.015459 (E_RNA) where: Base-Base interactions energy: -234.559 where: short stacking energy: -115.243 Base-Backbone interact. energy: 0.181 local terms energy: -114.637351 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -347.461740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.461740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.829681 (E_RNA) where: Base-Base interactions energy: -229.577 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.549 local terms energy: -117.704420 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -326.941749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.885839 (E_RNA) where: Base-Base interactions energy: -217.220 where: short stacking energy: -101.850 Base-Backbone interact. energy: -0.600 local terms energy: -110.066358 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.944 (S_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: 250 Temperature: 1.350000 Total energy: -328.525611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.525611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.934750 (E_RNA) where: Base-Base interactions energy: -217.745 where: short stacking energy: -111.098 Base-Backbone interact. energy: -0.219 local terms energy: -111.970529 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -398.898906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.898906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.265373 (E_RNA) where: Base-Base interactions energy: -272.720 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.249 local terms energy: -126.297159 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -38.860 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -395.705188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.705188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.836131 (E_RNA) where: Base-Base interactions energy: -267.492 where: short stacking energy: -132.414 Base-Backbone interact. energy: -0.783 local terms energy: -128.561334 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -380.876573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.876573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.088304 (E_RNA) where: Base-Base interactions energy: -252.871 where: short stacking energy: -127.948 Base-Backbone interact. energy: 0.283 local terms energy: -129.500741 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -376.394951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.394951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470632 (E_RNA) where: Base-Base interactions energy: -243.740 where: short stacking energy: -116.094 Base-Backbone interact. energy: -1.185 local terms energy: -132.545331 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -365.424711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.424711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.953645 (E_RNA) where: Base-Base interactions energy: -248.679 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.601 local terms energy: -116.673251 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -359.960282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.960282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.960022 (E_RNA) where: Base-Base interactions energy: -238.118 where: short stacking energy: -112.594 Base-Backbone interact. energy: -0.012 local terms energy: -124.830067 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 3.000 (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: 251 Temperature: 1.200000 Total energy: -362.875152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.875152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.896366 (E_RNA) where: Base-Base interactions energy: -234.657 where: short stacking energy: -119.756 Base-Backbone interact. energy: -0.054 local terms energy: -129.185568 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 1.021 (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: 251 Temperature: 1.250000 Total energy: -346.459498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.459498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.344945 (E_RNA) where: Base-Base interactions energy: -232.921 where: short stacking energy: -122.864 Base-Backbone interact. energy: -0.335 local terms energy: -114.089048 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -335.101021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.101021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.048603 (E_RNA) where: Base-Base interactions energy: -232.369 where: short stacking energy: -118.823 Base-Backbone interact. energy: -1.626 local terms energy: -102.053784 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -320.281996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.281996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.711152 (E_RNA) where: Base-Base interactions energy: -213.879 where: short stacking energy: -100.455 Base-Backbone interact. energy: -0.170 local terms energy: -107.661969 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -397.257333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.257333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.751893 (E_RNA) where: Base-Base interactions energy: -267.943 where: short stacking energy: -134.258 Base-Backbone interact. energy: -0.856 local terms energy: -128.953696 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -42.196 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -388.155165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.155165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.518097 (E_RNA) where: Base-Base interactions energy: -257.957 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.095 local terms energy: -130.465614 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -34.977 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: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -379.607648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.607648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.111307 (E_RNA) where: Base-Base interactions energy: -252.329 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.013 local terms energy: -128.769427 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -373.811957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.811957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.289479 (E_RNA) where: Base-Base interactions energy: -257.444 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.012 local terms energy: -116.833541 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -36.398 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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -365.155555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.288893 (E_RNA) where: Base-Base interactions energy: -245.025 where: short stacking energy: -126.810 Base-Backbone interact. energy: 2.823 local terms energy: -124.087501 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 1.133 (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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -361.244996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.244996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.383632 (E_RNA) where: Base-Base interactions energy: -235.738 where: short stacking energy: -117.721 Base-Backbone interact. energy: -0.179 local terms energy: -126.466870 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 1.139 (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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -362.739522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.739522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.299273 (E_RNA) where: Base-Base interactions energy: -235.528 where: short stacking energy: -105.243 Base-Backbone interact. energy: -1.015 local terms energy: -126.756274 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -329.180260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.180260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.021921 (E_RNA) where: Base-Base interactions energy: -216.453 where: short stacking energy: -110.686 Base-Backbone interact. energy: -1.112 local terms energy: -114.457149 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 2.842 (S_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: 252 Temperature: 1.300000 Total energy: -328.516579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.516579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.105799 (E_RNA) where: Base-Base interactions energy: -225.458 where: short stacking energy: -106.723 Base-Backbone interact. energy: -1.368 local terms energy: -102.279764 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -341.259454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.259454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.081995 (E_RNA) where: Base-Base interactions energy: -229.747 where: short stacking energy: -106.604 Base-Backbone interact. energy: -0.166 local terms energy: -112.169264 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -399.661441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.661441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.551506 (E_RNA) where: Base-Base interactions energy: -264.125 where: short stacking energy: -129.000 Base-Backbone interact. energy: -1.034 local terms energy: -136.391967 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -380.740180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.740180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.172689 (E_RNA) where: Base-Base interactions energy: -251.811 where: short stacking energy: -121.862 Base-Backbone interact. energy: -1.077 local terms energy: -128.285321 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -36.125 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: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -387.014708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.014708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.447357 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.068 local terms energy: -127.820636 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -359.941834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.941834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.552536 (E_RNA) where: Base-Base interactions energy: -240.684 where: short stacking energy: -116.798 Base-Backbone interact. energy: 0.094 local terms energy: -119.962135 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -359.868056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.868056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.453306 (E_RNA) where: Base-Base interactions energy: -238.798 where: short stacking energy: -118.045 Base-Backbone interact. energy: 0.926 local terms energy: -122.580745 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -355.102892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.102892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.997195 (E_RNA) where: Base-Base interactions energy: -235.084 where: short stacking energy: -116.003 Base-Backbone interact. energy: -0.255 local terms energy: -120.657867 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -356.810049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.810049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.340237 (E_RNA) where: Base-Base interactions energy: -239.105 where: short stacking energy: -125.596 Base-Backbone interact. energy: -0.381 local terms energy: -120.854176 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -347.393245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.393245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.916043 (E_RNA) where: Base-Base interactions energy: -230.588 where: short stacking energy: -105.623 Base-Backbone interact. energy: -0.304 local terms energy: -117.024089 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -332.645150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.645150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.615797 (E_RNA) where: Base-Base interactions energy: -230.620 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.255 local terms energy: -103.741180 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -316.987658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.987658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.911582 (E_RNA) where: Base-Base interactions energy: -208.582 where: short stacking energy: -98.709 Base-Backbone interact. energy: -0.468 local terms energy: -109.860910 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -400.388304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.388304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.673212 (E_RNA) where: Base-Base interactions energy: -262.638 where: short stacking energy: -136.502 Base-Backbone interact. energy: 0.532 local terms energy: -140.567345 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 2.285 (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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -385.803732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.803732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.211705 (E_RNA) where: Base-Base interactions energy: -257.961 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.108 local terms energy: -128.143268 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -35.673 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: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -374.668062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.668062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.719882 (E_RNA) where: Base-Base interactions energy: -247.588 where: short stacking energy: -113.256 Base-Backbone interact. energy: -1.633 local terms energy: -125.498993 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -371.258977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.258977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.371357 (E_RNA) where: Base-Base interactions energy: -242.093 where: short stacking energy: -126.567 Base-Backbone interact. energy: -2.204 local terms energy: -128.074241 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.112 (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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -373.325630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.325630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.437572 (E_RNA) where: Base-Base interactions energy: -252.036 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.526 local terms energy: -120.875791 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -348.579137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.579137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.578862 (E_RNA) where: Base-Base interactions energy: -226.136 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.035 local terms energy: -123.408312 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 1.000 (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: 254 Temperature: 1.200000 Total energy: -348.582509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.582509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.963843 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -103.801 Base-Backbone interact. energy: -0.888 local terms energy: -114.526374 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -30.108 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -353.763566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.763566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.008734 (E_RNA) where: Base-Base interactions energy: -238.928 where: short stacking energy: -116.887 Base-Backbone interact. energy: 0.938 local terms energy: -117.018557 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -333.133044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.133044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.260350 (E_RNA) where: Base-Base interactions energy: -223.989 where: short stacking energy: -100.269 Base-Backbone interact. energy: -0.429 local terms energy: -109.842355 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 1.127 (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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -320.340067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.340067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.565382 (E_RNA) where: Base-Base interactions energy: -219.776 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.829 local terms energy: -100.959955 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 1.225 (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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -398.514648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.514648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.247854 (E_RNA) where: Base-Base interactions energy: -266.776 where: short stacking energy: -132.744 Base-Backbone interact. energy: -4.170 local terms energy: -129.301887 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -394.445266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.445266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.198590 (E_RNA) where: Base-Base interactions energy: -252.654 where: short stacking energy: -129.787 Base-Backbone interact. energy: -1.204 local terms energy: -141.341047 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -382.336685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.336685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.126154 (E_RNA) where: Base-Base interactions energy: -255.632 where: short stacking energy: -125.214 Base-Backbone interact. energy: -0.009 local terms energy: -128.484521 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -382.963765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.963765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.252710 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.702 local terms energy: -129.854554 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -35.329 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -362.411602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.411602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.194287 (E_RNA) where: Base-Base interactions energy: -243.697 where: short stacking energy: -124.255 Base-Backbone interact. energy: -1.101 local terms energy: -118.396640 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -360.625918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.625918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.861817 (E_RNA) where: Base-Base interactions energy: -234.791 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.220 local terms energy: -125.850324 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -344.961055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.961055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.233948 (E_RNA) where: Base-Base interactions energy: -223.854 where: short stacking energy: -109.555 Base-Backbone interact. energy: -2.342 local terms energy: -120.037954 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -348.122517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.122517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.341684 (E_RNA) where: Base-Base interactions energy: -240.757 where: short stacking energy: -119.606 Base-Backbone interact. energy: -2.332 local terms energy: -106.252498 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -350.896592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.896592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.368832 (E_RNA) where: Base-Base interactions energy: -231.520 where: short stacking energy: -115.218 Base-Backbone interact. energy: 0.376 local terms energy: -121.225007 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -326.567246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.567246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.542245 (E_RNA) where: Base-Base interactions energy: -223.759 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.151 local terms energy: -104.631450 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -398.056154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.056154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.614010 (E_RNA) where: Base-Base interactions energy: -262.950 where: short stacking energy: -132.865 Base-Backbone interact. energy: -0.273 local terms energy: -136.391004 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -396.674945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.674945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.290619 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.048 local terms energy: -139.002231 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -389.263005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.263005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.355873 (E_RNA) where: Base-Base interactions energy: -256.262 where: short stacking energy: -126.095 Base-Backbone interact. energy: -0.110 local terms energy: -133.984394 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -371.393919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.393919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.820286 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.186 local terms energy: -123.045186 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 1.426 (S_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: -367.787165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.787165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.000345 (E_RNA) where: Base-Base interactions energy: -245.812 where: short stacking energy: -117.648 Base-Backbone interact. energy: -0.958 local terms energy: -121.229874 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -35.127 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -350.507042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.507042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.818938 (E_RNA) where: Base-Base interactions energy: -238.131 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.005 local terms energy: -113.682657 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -346.208472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.208472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.589048 (E_RNA) where: Base-Base interactions energy: -238.376 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.022 local terms energy: -109.191134 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -336.184807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.184807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.800882 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -107.316 Base-Backbone interact. energy: -0.442 local terms energy: -104.781670 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -333.733373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.733373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.061009 (E_RNA) where: Base-Base interactions energy: -230.413 where: short stacking energy: -105.541 Base-Backbone interact. energy: 0.449 local terms energy: -104.096294 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -31.667 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -329.558758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.558758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.425035 (E_RNA) where: Base-Base interactions energy: -224.747 where: short stacking energy: -110.423 Base-Backbone interact. energy: 2.167 local terms energy: -107.844672 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -400.605761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.605761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.769962 (E_RNA) where: Base-Base interactions energy: -263.590 where: short stacking energy: -133.860 Base-Backbone interact. energy: -0.052 local terms energy: -138.128545 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -392.294807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.294807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.803920 (E_RNA) where: Base-Base interactions energy: -255.790 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.285 local terms energy: -136.728537 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -37.915 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: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -391.865732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.865732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.444597 (E_RNA) where: Base-Base interactions energy: -261.153 where: short stacking energy: -135.938 Base-Backbone interact. energy: -1.322 local terms energy: -129.969710 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -366.431064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.431064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.688034 (E_RNA) where: Base-Base interactions energy: -243.729 where: short stacking energy: -115.886 Base-Backbone interact. energy: -0.255 local terms energy: -123.703623 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -370.789163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.789163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.518827 (E_RNA) where: Base-Base interactions energy: -253.682 where: short stacking energy: -123.007 Base-Backbone interact. energy: -0.806 local terms energy: -117.030520 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -365.582710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.582710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.044969 (E_RNA) where: Base-Base interactions energy: -245.489 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.178 local terms energy: -120.377675 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -336.400981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.400981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.314890 (E_RNA) where: Base-Base interactions energy: -226.506 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.075 local terms energy: -110.733865 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -349.696571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.696571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.305801 (E_RNA) where: Base-Base interactions energy: -237.357 where: short stacking energy: -105.115 Base-Backbone interact. energy: -0.615 local terms energy: -112.334513 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -338.033257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.033257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.670887 (E_RNA) where: Base-Base interactions energy: -230.579 where: short stacking energy: -112.552 Base-Backbone interact. energy: -0.984 local terms energy: -110.107637 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -327.250346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.250346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.084168 (E_RNA) where: Base-Base interactions energy: -217.079 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.048 local terms energy: -116.957181 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -395.708857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.708857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.193593 (E_RNA) where: Base-Base interactions energy: -266.800 where: short stacking energy: -132.947 Base-Backbone interact. energy: -0.300 local terms energy: -130.094466 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 1.485 (S_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: 258 Temperature: 0.950000 Total energy: -396.701338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.701338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.947353 (E_RNA) where: Base-Base interactions energy: -264.174 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.057 local terms energy: -133.715909 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -374.974476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.974476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.082619 (E_RNA) where: Base-Base interactions energy: -247.354 where: short stacking energy: -110.804 Base-Backbone interact. energy: -1.061 local terms energy: -126.667276 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -36.476 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -371.489278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.489278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.237194 (E_RNA) where: Base-Base interactions energy: -248.726 where: short stacking energy: -124.534 Base-Backbone interact. energy: -1.081 local terms energy: -122.429975 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -363.733584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.733584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.010537 (E_RNA) where: Base-Base interactions energy: -249.220 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.198 local terms energy: -114.592855 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -34.754 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: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -341.930298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.930298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.249544 (E_RNA) where: Base-Base interactions energy: -229.167 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.617 local terms energy: -117.465432 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -344.716976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.716976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.249968 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -122.703 Base-Backbone interact. energy: -2.204 local terms energy: -115.053155 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -332.635148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.037762 (E_RNA) where: Base-Base interactions energy: -229.426 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.312 local terms energy: -103.299658 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -338.445966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.445966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.847103 (E_RNA) where: Base-Base interactions energy: -231.240 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.398 local terms energy: -108.208914 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 1.401 (S_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: 258 Temperature: 1.350000 Total energy: -328.289099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.289099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.926406 (E_RNA) where: Base-Base interactions energy: -214.896 where: short stacking energy: -107.875 Base-Backbone interact. energy: -0.007 local terms energy: -115.023254 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 1.637 (S_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: 259 Temperature: 0.900000 Total energy: -397.803685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.803685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.901434 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.028 local terms energy: -136.629086 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 1.098 (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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -390.258633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.258633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.125685 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -131.355 Base-Backbone interact. energy: -0.023 local terms energy: -137.121645 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -385.025631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.025631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.098642 (E_RNA) where: Base-Base interactions energy: -256.828 where: short stacking energy: -127.747 Base-Backbone interact. energy: -0.029 local terms energy: -128.242489 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -40.546 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: 259 Temperature: 1.050000 Total energy: -381.892920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.892920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.917240 (E_RNA) where: Base-Base interactions energy: -253.611 where: short stacking energy: -131.793 Base-Backbone interact. energy: -0.006 local terms energy: -129.300136 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -363.395154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.908511 (E_RNA) where: Base-Base interactions energy: -231.214 where: short stacking energy: -115.011 Base-Backbone interact. energy: -0.631 local terms energy: -133.063462 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -361.719139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.719139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.189225 (E_RNA) where: Base-Base interactions energy: -235.408 where: short stacking energy: -116.274 Base-Backbone interact. energy: 0.252 local terms energy: -130.033036 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -347.080971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.080971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.128625 (E_RNA) where: Base-Base interactions energy: -239.319 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.004 local terms energy: -109.805479 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 2.048 (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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -330.255912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.255912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.390317 (E_RNA) where: Base-Base interactions energy: -223.931 where: short stacking energy: -105.557 Base-Backbone interact. energy: -0.083 local terms energy: -108.376739 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 2.134 (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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -320.769034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.769034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.003794 (E_RNA) where: Base-Base interactions energy: -222.623 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.587 local terms energy: -97.793933 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -33.447 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -317.201078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.201078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.517851 (E_RNA) where: Base-Base interactions energy: -222.290 where: short stacking energy: -100.008 Base-Backbone interact. energy: -0.834 local terms energy: -94.393802 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -399.204574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.204574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.526295 (E_RNA) where: Base-Base interactions energy: -266.591 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.004 local terms energy: -133.931120 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -390.411500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.411500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.816790 (E_RNA) where: Base-Base interactions energy: -259.145 where: short stacking energy: -128.679 Base-Backbone interact. energy: 0.747 local terms energy: -132.418619 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -380.672582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.672582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.927325 (E_RNA) where: Base-Base interactions energy: -261.540 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.020 local terms energy: -120.367913 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -375.206913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.206913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.294795 (E_RNA) where: Base-Base interactions energy: -243.784 where: short stacking energy: -121.984 Base-Backbone interact. energy: -1.730 local terms energy: -130.780920 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 1.088 (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: 260 Temperature: 1.100000 Total energy: -361.870725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.870725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.939534 (E_RNA) where: Base-Base interactions energy: -242.809 where: short stacking energy: -120.785 Base-Backbone interact. energy: -0.575 local terms energy: -119.555667 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 1.069 (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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -360.519898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.519898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.823622 (E_RNA) where: Base-Base interactions energy: -243.323 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.383 local terms energy: -117.117441 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -337.299930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.299930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.125658 (E_RNA) where: Base-Base interactions energy: -222.987 where: short stacking energy: -108.405 Base-Backbone interact. energy: -0.007 local terms energy: -115.131032 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -335.168809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.168809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.087536 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -115.136 Base-Backbone interact. energy: -0.802 local terms energy: -100.738055 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -324.227069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.227069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.795259 (E_RNA) where: Base-Base interactions energy: -218.584 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.154 local terms energy: -106.056878 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -314.805497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.805497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.501892 (E_RNA) where: Base-Base interactions energy: -221.244 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.051 local terms energy: -98.207153 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 4.696 (S_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: 261 Temperature: 0.900000 Total energy: -395.667170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.667170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.385256 (E_RNA) where: Base-Base interactions energy: -262.887 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.066 local terms energy: -133.433096 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -384.473477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.473477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.441665 (E_RNA) where: Base-Base interactions energy: -251.676 where: short stacking energy: -128.297 Base-Backbone interact. energy: -0.798 local terms energy: -132.967884 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -380.635307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.635307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163363 (E_RNA) where: Base-Base interactions energy: -254.255 where: short stacking energy: -133.080 Base-Backbone interact. energy: -0.999 local terms energy: -125.909113 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -384.956682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.956682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.826514 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -129.372 Base-Backbone interact. energy: -0.297 local terms energy: -128.932322 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -357.472786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.472786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.511097 (E_RNA) where: Base-Base interactions energy: -247.678 where: short stacking energy: -130.635 Base-Backbone interact. energy: -1.666 local terms energy: -109.167065 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -350.792577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.792577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.208969 (E_RNA) where: Base-Base interactions energy: -235.069 where: short stacking energy: -109.756 Base-Backbone interact. energy: -0.405 local terms energy: -118.734399 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -352.075340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.075340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.629816 (E_RNA) where: Base-Base interactions energy: -241.054 where: short stacking energy: -116.296 Base-Backbone interact. energy: -0.006 local terms energy: -111.569897 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -340.988729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.988729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.303585 (E_RNA) where: Base-Base interactions energy: -237.632 where: short stacking energy: -120.162 Base-Backbone interact. energy: -0.097 local terms energy: -104.574786 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -324.080069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.080069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.965773 (E_RNA) where: Base-Base interactions energy: -210.652 where: short stacking energy: -104.920 Base-Backbone interact. energy: -0.429 local terms energy: -114.884732 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 1.886 (S_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: 261 Temperature: 1.350000 Total energy: -320.307149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.307149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.227386 (E_RNA) where: Base-Base interactions energy: -225.195 where: short stacking energy: -100.653 Base-Backbone interact. energy: 0.723 local terms energy: -96.755328 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -403.207267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.207267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.849906 (E_RNA) where: Base-Base interactions energy: -268.311 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.853 local terms energy: -134.685898 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -379.403005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.403005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.438219 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -119.043 Base-Backbone interact. energy: -0.243 local terms energy: -126.228776 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -37.254 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: 262 Temperature: 1.000000 Total energy: -377.332016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.332016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.495656 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.185 local terms energy: -124.949189 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -370.863976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.863976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.653677 (E_RNA) where: Base-Base interactions energy: -243.924 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.231 local terms energy: -127.498673 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -361.025509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.025509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.971552 (E_RNA) where: Base-Base interactions energy: -249.461 where: short stacking energy: -123.775 Base-Backbone interact. energy: -0.582 local terms energy: -111.928671 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -38.034 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: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -366.679693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.679693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.255955 (E_RNA) where: Base-Base interactions energy: -244.399 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.140 local terms energy: -123.716693 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 1.576 (S_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: 262 Temperature: 1.200000 Total energy: -355.796010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.796010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.024233 (E_RNA) where: Base-Base interactions energy: -237.018 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.076 local terms energy: -118.930106 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -324.905459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.905459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.140704 (E_RNA) where: Base-Base interactions energy: -224.968 where: short stacking energy: -105.446 Base-Backbone interact. energy: 0.211 local terms energy: -101.383622 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 1.235 (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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -331.196152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.196152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.365536 (E_RNA) where: Base-Base interactions energy: -222.371 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.316 local terms energy: -109.677797 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -311.473571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.473571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.512114 (E_RNA) where: Base-Base interactions energy: -219.174 where: short stacking energy: -99.146 Base-Backbone interact. energy: -0.157 local terms energy: -93.180682 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -406.284801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.284801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.630285 (E_RNA) where: Base-Base interactions energy: -264.716 where: short stacking energy: -133.094 Base-Backbone interact. energy: -1.440 local terms energy: -140.474462 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -38.581 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -395.405385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.405385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.638022 (E_RNA) where: Base-Base interactions energy: -261.011 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.304 local terms energy: -135.322294 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -384.672518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.200094 (E_RNA) where: Base-Base interactions energy: -259.840 where: short stacking energy: -133.129 Base-Backbone interact. energy: 1.568 local terms energy: -127.928441 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 1.528 (S_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: -370.334026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.334026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.538037 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -120.665 Base-Backbone interact. energy: -0.004 local terms energy: -128.019352 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -354.772905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.772905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.567498 (E_RNA) where: Base-Base interactions energy: -237.981 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.004 local terms energy: -118.582728 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.795 (S_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: 263 Temperature: 1.150000 Total energy: -362.067442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.067442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.803375 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -120.065 Base-Backbone interact. energy: -0.075 local terms energy: -119.364662 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -345.168936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.168936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.375683 (E_RNA) where: Base-Base interactions energy: -237.826 where: short stacking energy: -117.170 Base-Backbone interact. energy: -0.022 local terms energy: -109.527758 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -336.046628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.046628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.143898 (E_RNA) where: Base-Base interactions energy: -224.556 where: short stacking energy: -105.461 Base-Backbone interact. energy: -0.642 local terms energy: -111.946019 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 1.097 (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: 263 Temperature: 1.300000 Total energy: -326.436847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.436847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.272711 (E_RNA) where: Base-Base interactions energy: -224.140 where: short stacking energy: -109.105 Base-Backbone interact. energy: -0.736 local terms energy: -104.397378 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -319.825580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.825580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.072498 (E_RNA) where: Base-Base interactions energy: -215.293 where: short stacking energy: -105.935 Base-Backbone interact. energy: -1.088 local terms energy: -105.692487 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -406.574185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.574185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.788009 (E_RNA) where: Base-Base interactions energy: -272.110 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.001 local terms energy: -134.676555 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -392.505401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.505401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.565185 (E_RNA) where: Base-Base interactions energy: -258.082 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.553 local terms energy: -133.930823 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -387.528890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.528890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.851327 (E_RNA) where: Base-Base interactions energy: -254.630 where: short stacking energy: -127.270 Base-Backbone interact. energy: -0.137 local terms energy: -134.084334 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.322 (S_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: 264 Temperature: 1.050000 Total energy: -376.701308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.701308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.246058 (E_RNA) where: Base-Base interactions energy: -242.540 where: short stacking energy: -123.368 Base-Backbone interact. energy: -0.787 local terms energy: -135.919868 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 2.545 (S_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: 264 Temperature: 1.100000 Total energy: -358.111021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.111021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.705003 (E_RNA) where: Base-Base interactions energy: -237.488 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.379 local terms energy: -120.837399 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -36.077 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -363.606767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.606767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.222293 (E_RNA) where: Base-Base interactions energy: -248.934 where: short stacking energy: -119.279 Base-Backbone interact. energy: -0.032 local terms energy: -115.255994 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -342.119120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.119120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.310851 (E_RNA) where: Base-Base interactions energy: -246.195 where: short stacking energy: -113.944 Base-Backbone interact. energy: -0.170 local terms energy: -95.946118 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -335.464230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.464230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.667072 (E_RNA) where: Base-Base interactions energy: -232.690 where: short stacking energy: -108.425 Base-Backbone interact. energy: -0.012 local terms energy: -103.965649 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -334.072645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.072645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.780497 (E_RNA) where: Base-Base interactions energy: -226.343 where: short stacking energy: -107.187 Base-Backbone interact. energy: 0.333 local terms energy: -108.769915 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.708 (S_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: -334.829570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.829570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.978777 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -111.394 Base-Backbone interact. energy: -1.291 local terms energy: -102.441393 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -28.883 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: 265 Temperature: 0.900000 Total energy: -396.110130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.110130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.835771 (E_RNA) where: Base-Base interactions energy: -259.949 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.607 local terms energy: -136.280610 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -400.466568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.466568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.380582 (E_RNA) where: Base-Base interactions energy: -266.834 where: short stacking energy: -137.278 Base-Backbone interact. energy: -0.003 local terms energy: -134.543791 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -388.193149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.193149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.329661 (E_RNA) where: Base-Base interactions energy: -257.324 where: short stacking energy: -127.012 Base-Backbone interact. energy: -1.112 local terms energy: -129.893368 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -36.566 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -378.468012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.468012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.330206 (E_RNA) where: Base-Base interactions energy: -250.578 where: short stacking energy: -126.111 Base-Backbone interact. energy: -0.256 local terms energy: -128.495246 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.862 (S_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: 265 Temperature: 1.100000 Total energy: -360.121044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.121044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.588048 (E_RNA) where: Base-Base interactions energy: -239.609 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.010 local terms energy: -120.968592 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -39.716 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -368.884060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.884060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.921246 (E_RNA) where: Base-Base interactions energy: -245.747 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.032 local terms energy: -124.142662 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -343.787108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.787108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.585643 (E_RNA) where: Base-Base interactions energy: -233.599 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.500 local terms energy: -110.486534 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -36.261 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: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -350.189284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.189284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.997114 (E_RNA) where: Base-Base interactions energy: -238.076 where: short stacking energy: -122.321 Base-Backbone interact. energy: -1.382 local terms energy: -111.539123 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -327.489348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.489348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.386096 (E_RNA) where: Base-Base interactions energy: -220.228 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.358 local terms energy: -107.800200 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -307.965205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.965205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.894076 (E_RNA) where: Base-Base interactions energy: -213.195 where: short stacking energy: -91.708 Base-Backbone interact. energy: -0.844 local terms energy: -98.854595 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -401.964991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.964991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.679861 (E_RNA) where: Base-Base interactions energy: -267.451 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.856 local terms energy: -134.372554 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -386.476077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.905051 (E_RNA) where: Base-Base interactions energy: -252.167 where: short stacking energy: -125.029 Base-Backbone interact. energy: -0.004 local terms energy: -134.733522 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -382.645078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.645078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.852166 (E_RNA) where: Base-Base interactions energy: -261.274 where: short stacking energy: -124.379 Base-Backbone interact. energy: -0.105 local terms energy: -121.473925 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -375.733405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.733405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.628112 (E_RNA) where: Base-Base interactions energy: -248.965 where: short stacking energy: -121.417 Base-Backbone interact. energy: -0.297 local terms energy: -127.366729 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -364.082899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.082899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.443684 (E_RNA) where: Base-Base interactions energy: -237.978 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.011 local terms energy: -126.454730 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -357.347872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.347872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.764706 (E_RNA) where: Base-Base interactions energy: -242.583 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.106 local terms energy: -116.076294 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 1.417 (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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -356.599246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.599246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.381109 (E_RNA) where: Base-Base interactions energy: -239.371 where: short stacking energy: -115.292 Base-Backbone interact. energy: -0.707 local terms energy: -117.303245 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -343.728890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.728890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.368396 (E_RNA) where: Base-Base interactions energy: -233.864 where: short stacking energy: -115.352 Base-Backbone interact. energy: -1.285 local terms energy: -111.218919 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -325.298725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.298725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.978744 (E_RNA) where: Base-Base interactions energy: -210.454 where: short stacking energy: -92.423 Base-Backbone interact. energy: -1.197 local terms energy: -114.327436 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -317.111887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.111887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.773988 (E_RNA) where: Base-Base interactions energy: -216.615 where: short stacking energy: -100.891 Base-Backbone interact. energy: 0.144 local terms energy: -102.302759 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -397.566686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.566686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.032144 (E_RNA) where: Base-Base interactions energy: -261.540 where: short stacking energy: -130.332 Base-Backbone interact. energy: -0.019 local terms energy: -136.472641 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -389.163979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.163979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.405760 (E_RNA) where: Base-Base interactions energy: -256.090 where: short stacking energy: -126.466 Base-Backbone interact. energy: 0.281 local terms energy: -133.597648 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -379.190541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.190541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.328784 (E_RNA) where: Base-Base interactions energy: -249.534 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.498 local terms energy: -129.296596 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -371.600130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.729352 (E_RNA) where: Base-Base interactions energy: -249.355 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.996 local terms energy: -124.377915 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 3.129 (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: 267 Temperature: 1.100000 Total energy: -366.196507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.196507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.929383 (E_RNA) where: Base-Base interactions energy: -242.862 where: short stacking energy: -120.419 Base-Backbone interact. energy: -0.102 local terms energy: -123.965272 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -359.453917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.453917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.784765 (E_RNA) where: Base-Base interactions energy: -233.720 where: short stacking energy: -110.003 Base-Backbone interact. energy: -0.004 local terms energy: -126.061179 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -336.508309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.508309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.206802 (E_RNA) where: Base-Base interactions energy: -218.441 where: short stacking energy: -105.147 Base-Backbone interact. energy: -2.097 local terms energy: -116.668462 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -325.721456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.721456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.906534 (E_RNA) where: Base-Base interactions energy: -227.762 where: short stacking energy: -103.876 Base-Backbone interact. energy: -0.156 local terms energy: -97.988518 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -327.549915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.549915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.852310 (E_RNA) where: Base-Base interactions energy: -216.182 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.153 local terms energy: -112.517644 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -319.548970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.548970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.935325 (E_RNA) where: Base-Base interactions energy: -213.970 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.480 local terms energy: -106.485207 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 1.386 (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: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -394.324148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.324148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.148736 (E_RNA) where: Base-Base interactions energy: -261.449 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.013 local terms energy: -133.686744 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -392.624034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.624034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.685946 (E_RNA) where: Base-Base interactions energy: -263.040 where: short stacking energy: -125.879 Base-Backbone interact. energy: 0.197 local terms energy: -129.842289 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -376.337872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.337872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.568368 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -115.728 Base-Backbone interact. energy: -0.005 local terms energy: -123.061127 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -36.221 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -381.189931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.189931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.938118 (E_RNA) where: Base-Base interactions energy: -258.102 where: short stacking energy: -125.880 Base-Backbone interact. energy: -0.645 local terms energy: -123.190885 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -368.223862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.223862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.594091 (E_RNA) where: Base-Base interactions energy: -252.527 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.291 local terms energy: -115.776977 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -35.718 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -354.585154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.585154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.429784 (E_RNA) where: Base-Base interactions energy: -240.526 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.362 local terms energy: -114.541239 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -339.644755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.644755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.411942 (E_RNA) where: Base-Base interactions energy: -222.565 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.331 local terms energy: -117.516115 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -336.865454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.865454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.694180 (E_RNA) where: Base-Base interactions energy: -225.471 where: short stacking energy: -98.776 Base-Backbone interact. energy: 0.729 local terms energy: -113.952475 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -318.329136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.329136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.334168 (E_RNA) where: Base-Base interactions energy: -214.710 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.022 local terms energy: -104.601977 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 1.005 (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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -317.110721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.110721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.976015 (E_RNA) where: Base-Base interactions energy: -211.671 where: short stacking energy: -91.329 Base-Backbone interact. energy: -1.402 local terms energy: -105.903832 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -397.942247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.942247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.247534 (E_RNA) where: Base-Base interactions energy: -255.634 where: short stacking energy: -120.087 Base-Backbone interact. energy: -0.258 local terms energy: -142.355222 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.696 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: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -383.775647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.775647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.919655 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -127.060 Base-Backbone interact. energy: -1.810 local terms energy: -130.742214 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -377.400725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.400725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.661820 (E_RNA) where: Base-Base interactions energy: -252.182 where: short stacking energy: -120.055 Base-Backbone interact. energy: -1.144 local terms energy: -124.335852 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -379.311238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.311238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.355200 (E_RNA) where: Base-Base interactions energy: -253.748 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.036 local terms energy: -125.571496 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -351.069459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.069459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.335349 (E_RNA) where: Base-Base interactions energy: -238.699 where: short stacking energy: -111.853 Base-Backbone interact. energy: -0.149 local terms energy: -114.487089 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -357.320693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.320693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.954813 (E_RNA) where: Base-Base interactions energy: -238.023 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.705 local terms energy: -119.227219 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -33.294 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: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -347.326887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.326887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.397223 (E_RNA) where: Base-Base interactions energy: -233.686 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.647 local terms energy: -114.064497 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 1.070 (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: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -340.861263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.861263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.157834 (E_RNA) where: Base-Base interactions energy: -225.583 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.020 local terms energy: -116.554520 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -336.287419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.287419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.595737 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -115.906 Base-Backbone interact. energy: -0.218 local terms energy: -109.724138 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 1.308 (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: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -321.058084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.058084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.839557 (E_RNA) where: Base-Base interactions energy: -214.182 where: short stacking energy: -100.408 Base-Backbone interact. energy: 1.234 local terms energy: -108.891431 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -400.047801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.047801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.564626 (E_RNA) where: Base-Base interactions energy: -264.116 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.499 local terms energy: -136.950045 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -393.774566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.774566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.068202 (E_RNA) where: Base-Base interactions energy: -270.059 where: short stacking energy: -132.183 Base-Backbone interact. energy: -0.006 local terms energy: -124.003460 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -384.170259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.170259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.228301 (E_RNA) where: Base-Base interactions energy: -260.917 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.534 local terms energy: -123.777727 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -39.282 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: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -382.501887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.501887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.410090 (E_RNA) where: Base-Base interactions energy: -248.654 where: short stacking energy: -118.762 Base-Backbone interact. energy: -0.148 local terms energy: -134.607806 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -361.596915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.596915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.429365 (E_RNA) where: Base-Base interactions energy: -242.183 where: short stacking energy: -117.094 Base-Backbone interact. energy: -0.350 local terms energy: -119.896275 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -365.139499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.139499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.083377 (E_RNA) where: Base-Base interactions energy: -246.160 where: short stacking energy: -123.825 Base-Backbone interact. energy: -0.073 local terms energy: -119.849845 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.944 (S_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: 270 Temperature: 1.200000 Total energy: -343.132915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.132915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.675508 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -104.990 Base-Backbone interact. energy: -0.109 local terms energy: -112.414152 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -348.927951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.927951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.609478 (E_RNA) where: Base-Base interactions energy: -233.349 where: short stacking energy: -113.977 Base-Backbone interact. energy: -0.242 local terms energy: -117.019219 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 1.682 (S_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: 270 Temperature: 1.300000 Total energy: -327.264306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.264306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.344107 (E_RNA) where: Base-Base interactions energy: -216.556 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.027 local terms energy: -111.761571 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 1.080 (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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -321.162597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.162597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.861505 (E_RNA) where: Base-Base interactions energy: -210.830 where: short stacking energy: -101.154 Base-Backbone interact. energy: -0.089 local terms energy: -113.942261 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 3.699 (S_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: 271 Temperature: 0.900000 Total energy: -392.761097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.761097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.337477 (E_RNA) where: Base-Base interactions energy: -259.609 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.702 local terms energy: -133.026640 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -37.903 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -396.423505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.423505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.711570 (E_RNA) where: Base-Base interactions energy: -262.471 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.008 local terms energy: -134.231929 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -372.186803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.186803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.683012 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -119.753 Base-Backbone interact. energy: 1.308 local terms energy: -121.195253 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -373.203714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.203714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.740657 (E_RNA) where: Base-Base interactions energy: -247.563 where: short stacking energy: -126.127 Base-Backbone interact. energy: -0.659 local terms energy: -125.518607 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -373.424290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.424290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.870844 (E_RNA) where: Base-Base interactions energy: -259.409 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.126 local terms energy: -114.335415 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -355.095232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.095232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.994557 (E_RNA) where: Base-Base interactions energy: -241.688 where: short stacking energy: -121.184 Base-Backbone interact. energy: 0.146 local terms energy: -118.451883 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 4.899 (S_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: 271 Temperature: 1.200000 Total energy: -344.888994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.888994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.206496 (E_RNA) where: Base-Base interactions energy: -237.505 where: short stacking energy: -107.925 Base-Backbone interact. energy: -0.254 local terms energy: -108.447520 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -340.153200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.153200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.847441 (E_RNA) where: Base-Base interactions energy: -234.402 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.424 local terms energy: -109.021714 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 3.694 (S_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: 271 Temperature: 1.300000 Total energy: -326.770125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.770125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.312324 (E_RNA) where: Base-Base interactions energy: -215.261 where: short stacking energy: -108.472 Base-Backbone interact. energy: -0.018 local terms energy: -112.033065 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -323.987594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.987594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.485899 (E_RNA) where: Base-Base interactions energy: -213.234 where: short stacking energy: -105.327 Base-Backbone interact. energy: -0.057 local terms energy: -112.195342 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -397.227892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.227892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.815466 (E_RNA) where: Base-Base interactions energy: -257.666 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.013 local terms energy: -140.136385 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -387.009921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.009921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.753941 (E_RNA) where: Base-Base interactions energy: -253.882 where: short stacking energy: -129.541 Base-Backbone interact. energy: -0.244 local terms energy: -133.627682 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -38.912 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: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -381.868550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.868550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.242272 (E_RNA) where: Base-Base interactions energy: -251.436 where: short stacking energy: -122.662 Base-Backbone interact. energy: -0.052 local terms energy: -132.753684 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 2.374 (S_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: -375.183526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.183526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.745888 (E_RNA) where: Base-Base interactions energy: -252.370 where: short stacking energy: -129.133 Base-Backbone interact. energy: -0.248 local terms energy: -123.127396 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -364.764173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.764173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.665254 (E_RNA) where: Base-Base interactions energy: -245.596 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.880 local terms energy: -119.189631 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -355.941759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.941759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.419725 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -126.468 Base-Backbone interact. energy: 0.887 local terms energy: -111.401472 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 1.478 (S_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: 272 Temperature: 1.200000 Total energy: -347.441180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.441180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.499472 (E_RNA) where: Base-Base interactions energy: -237.902 where: short stacking energy: -111.567 Base-Backbone interact. energy: -1.002 local terms energy: -108.595133 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -31.247 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: 272 Temperature: 1.250000 Total energy: -331.011402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.011402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.647099 (E_RNA) where: Base-Base interactions energy: -214.045 where: short stacking energy: -99.219 Base-Backbone interact. energy: -0.794 local terms energy: -116.807656 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -324.008327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.008327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.571845 (E_RNA) where: Base-Base interactions energy: -213.398 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.074 local terms energy: -112.099961 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -313.418139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.418139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.890998 (E_RNA) where: Base-Base interactions energy: -205.053 where: short stacking energy: -88.701 Base-Backbone interact. energy: -0.086 local terms energy: -108.752164 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -392.421453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.421453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.781039 (E_RNA) where: Base-Base interactions energy: -257.301 where: short stacking energy: -123.820 Base-Backbone interact. energy: -0.495 local terms energy: -134.985243 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -36.565 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -385.340003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.340003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.671714 (E_RNA) where: Base-Base interactions energy: -258.636 where: short stacking energy: -133.199 Base-Backbone interact. energy: -0.041 local terms energy: -126.994746 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -38.799 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: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -374.260215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.260215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.641989 (E_RNA) where: Base-Base interactions energy: -252.104 where: short stacking energy: -126.735 Base-Backbone interact. energy: 0.062 local terms energy: -122.600030 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -378.318959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.318959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.907564 (E_RNA) where: Base-Base interactions energy: -258.967 where: short stacking energy: -126.869 Base-Backbone interact. energy: -0.597 local terms energy: -119.343839 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -369.995768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.995768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.468961 (E_RNA) where: Base-Base interactions energy: -240.656 where: short stacking energy: -120.367 Base-Backbone interact. energy: -0.234 local terms energy: -129.578547 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -359.800516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.800516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.192257 (E_RNA) where: Base-Base interactions energy: -243.813 where: short stacking energy: -109.767 Base-Backbone interact. energy: -0.538 local terms energy: -115.841065 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -350.332937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.332937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.482851 (E_RNA) where: Base-Base interactions energy: -234.614 where: short stacking energy: -117.819 Base-Backbone interact. energy: -0.286 local terms energy: -116.582332 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -340.867053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.867053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.509845 (E_RNA) where: Base-Base interactions energy: -233.488 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.414 local terms energy: -107.608025 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -326.550900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.550900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.650447 (E_RNA) where: Base-Base interactions energy: -214.243 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.185 local terms energy: -113.222110 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -332.321197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.321197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.259192 (E_RNA) where: Base-Base interactions energy: -224.327 where: short stacking energy: -118.205 Base-Backbone interact. energy: -0.429 local terms energy: -110.503770 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -390.476957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.476957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.190563 (E_RNA) where: Base-Base interactions energy: -267.852 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.001 local terms energy: -123.336923 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -37.761 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -388.945708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.945708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.020606 (E_RNA) where: Base-Base interactions energy: -265.169 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.016 local terms energy: -124.835646 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.075 (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: 274 Temperature: 1.000000 Total energy: -378.784461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.784461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.346497 (E_RNA) where: Base-Base interactions energy: -249.095 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.321 local terms energy: -129.930255 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -360.723567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.723567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.930546 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.227 local terms energy: -126.217454 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 1.207 (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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -365.756726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.756726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.431983 (E_RNA) where: Base-Base interactions energy: -242.057 where: short stacking energy: -120.702 Base-Backbone interact. energy: -0.068 local terms energy: -124.307665 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -354.103874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.103874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.648313 (E_RNA) where: Base-Base interactions energy: -240.689 where: short stacking energy: -111.084 Base-Backbone interact. energy: -0.102 local terms energy: -114.857859 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 1.544 (S_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: -361.477732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.477732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.159568 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.004 local terms energy: -117.208868 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -340.431505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.431505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.952163 (E_RNA) where: Base-Base interactions energy: -232.993 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.965 local terms energy: -107.994010 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 1.521 (S_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: 274 Temperature: 1.300000 Total energy: -338.234041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.234041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.579290 (E_RNA) where: Base-Base interactions energy: -227.313 where: short stacking energy: -109.317 Base-Backbone interact. energy: -0.031 local terms energy: -112.234543 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 1.345 (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: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -316.657555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.657555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.837482 (E_RNA) where: Base-Base interactions energy: -215.873 where: short stacking energy: -96.698 Base-Backbone interact. energy: -0.663 local terms energy: -102.301438 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 2.180 (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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -382.402618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.402618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.672028 (E_RNA) where: Base-Base interactions energy: -259.600 where: short stacking energy: -122.681 Base-Backbone interact. energy: -0.664 local terms energy: -122.407870 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -382.415251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.415251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.780589 (E_RNA) where: Base-Base interactions energy: -257.782 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.070 local terms energy: -124.927771 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -34.387 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -385.646584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.646584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.437097 (E_RNA) where: Base-Base interactions energy: -249.317 where: short stacking energy: -125.564 Base-Backbone interact. energy: -0.101 local terms energy: -138.019179 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -376.271837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.271837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.740804 (E_RNA) where: Base-Base interactions energy: -255.034 where: short stacking energy: -121.930 Base-Backbone interact. energy: -0.043 local terms energy: -121.663553 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -357.093645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.093645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.892439 (E_RNA) where: Base-Base interactions energy: -251.175 where: short stacking energy: -128.948 Base-Backbone interact. energy: -0.578 local terms energy: -106.139682 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -32.540 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -361.519953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.519953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.838136 (E_RNA) where: Base-Base interactions energy: -240.502 where: short stacking energy: -113.708 Base-Backbone interact. energy: -0.232 local terms energy: -121.104600 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -33.340 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -345.982281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.982281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.654831 (E_RNA) where: Base-Base interactions energy: -232.662 where: short stacking energy: -113.732 Base-Backbone interact. energy: -0.216 local terms energy: -116.776952 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 3.673 (S_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: 275 Temperature: 1.250000 Total energy: -337.268016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.268016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.377949 (E_RNA) where: Base-Base interactions energy: -221.326 where: short stacking energy: -99.067 Base-Backbone interact. energy: -0.378 local terms energy: -115.673950 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -317.291840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.291840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.536200 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -99.269 Base-Backbone interact. energy: -0.246 local terms energy: -109.593835 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -27.583 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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -324.531194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.531194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.277675 (E_RNA) where: Base-Base interactions energy: -220.277 where: short stacking energy: -105.497 Base-Backbone interact. energy: -0.665 local terms energy: -105.335529 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -401.951464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.951464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.617238 (E_RNA) where: Base-Base interactions energy: -260.944 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.200 local terms energy: -141.473382 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -395.351925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.351925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.452773 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.338 local terms energy: -140.758005 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 1.101 (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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -383.882717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.882717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.744520 (E_RNA) where: Base-Base interactions energy: -259.459 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.055 local terms energy: -125.231325 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. 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: -378.662270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.662270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.896821 (E_RNA) where: Base-Base interactions energy: -255.453 where: short stacking energy: -124.967 Base-Backbone interact. energy: -0.019 local terms energy: -123.424579 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -35.823 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: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -366.311458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.311458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.807575 (E_RNA) where: Base-Base interactions energy: -242.013 where: short stacking energy: -129.377 Base-Backbone interact. energy: 0.294 local terms energy: -128.088604 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -357.501654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.501654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.847739 (E_RNA) where: Base-Base interactions energy: -242.394 where: short stacking energy: -112.996 Base-Backbone interact. energy: -0.190 local terms energy: -115.264398 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -350.102680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.102680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164237 (E_RNA) where: Base-Base interactions energy: -234.580 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.152 local terms energy: -116.432765 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -335.457149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.457149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.086500 (E_RNA) where: Base-Base interactions energy: -219.286 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.138 local terms energy: -118.662052 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -330.732849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.732849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.176895 (E_RNA) where: Base-Base interactions energy: -213.469 where: short stacking energy: -108.263 Base-Backbone interact. energy: -0.040 local terms energy: -118.667757 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -315.420386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.420386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.305790 (E_RNA) where: Base-Base interactions energy: -216.414 where: short stacking energy: -104.326 Base-Backbone interact. energy: 1.647 local terms energy: -101.538377 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -408.459581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.459581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.679755 (E_RNA) where: Base-Base interactions energy: -273.364 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.003 local terms energy: -135.312294 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -41.074 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -374.610277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.610277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.710619 (E_RNA) where: Base-Base interactions energy: -254.481 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.673 local terms energy: -120.556999 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -377.425206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.425206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.271511 (E_RNA) where: Base-Base interactions energy: -257.799 where: short stacking energy: -128.721 Base-Backbone interact. energy: -0.015 local terms energy: -120.457819 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. 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: -376.941392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.941392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249820 (E_RNA) where: Base-Base interactions energy: -248.919 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.059 local terms energy: -129.272162 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -376.116488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.116488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024984 (E_RNA) where: Base-Base interactions energy: -249.066 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.049 local terms energy: -127.910199 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -361.629795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.629795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.455198 (E_RNA) where: Base-Base interactions energy: -241.929 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.001 local terms energy: -120.525880 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -346.562281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.562281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.876341 (E_RNA) where: Base-Base interactions energy: -227.141 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.055 local terms energy: -119.680131 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -335.536522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.536522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.981918 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -106.091 Base-Backbone interact. energy: -0.390 local terms energy: -112.274463 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -313.973239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.973239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.736812 (E_RNA) where: Base-Base interactions energy: -218.092 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.064 local terms energy: -101.580419 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -330.984500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.984500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.543787 (E_RNA) where: Base-Base interactions energy: -221.102 where: short stacking energy: -104.980 Base-Backbone interact. energy: 0.027 local terms energy: -112.469153 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -398.142979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.142979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.204699 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -129.112 Base-Backbone interact. energy: -1.588 local terms energy: -136.742159 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -381.937914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.937914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.687255 (E_RNA) where: Base-Base interactions energy: -255.799 where: short stacking energy: -128.375 Base-Backbone interact. energy: -0.302 local terms energy: -127.585432 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. 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: -381.722801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.722801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.967185 (E_RNA) where: Base-Base interactions energy: -256.368 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.172 local terms energy: -125.427716 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -374.015368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.015368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260379 (E_RNA) where: Base-Base interactions energy: -250.826 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.660 local terms energy: -122.774560 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -367.202109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.202109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.960577 (E_RNA) where: Base-Base interactions energy: -243.224 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.224 local terms energy: -125.512762 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -347.689430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.689430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.878031 (E_RNA) where: Base-Base interactions energy: -238.454 where: short stacking energy: -120.135 Base-Backbone interact. energy: -0.205 local terms energy: -111.218986 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 2.189 (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: 278 Temperature: 1.200000 Total energy: -348.117559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.117559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.449834 (E_RNA) where: Base-Base interactions energy: -231.691 where: short stacking energy: -104.094 Base-Backbone interact. energy: -0.927 local terms energy: -115.832211 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -336.646419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.646419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.728412 (E_RNA) where: Base-Base interactions energy: -224.608 where: short stacking energy: -111.400 Base-Backbone interact. energy: -0.708 local terms energy: -112.412601 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -315.996977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.996977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.561431 (E_RNA) where: Base-Base interactions energy: -216.869 where: short stacking energy: -104.221 Base-Backbone interact. energy: -0.766 local terms energy: -99.925902 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -317.614888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.614888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.310376 (E_RNA) where: Base-Base interactions energy: -221.853 where: short stacking energy: -106.255 Base-Backbone interact. energy: -0.068 local terms energy: -97.389710 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -404.101131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.101131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.247490 (E_RNA) where: Base-Base interactions energy: -273.686 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.102 local terms energy: -130.459231 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -390.449562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.449562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.438102 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -130.855 Base-Backbone interact. energy: -2.513 local terms energy: -127.980851 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -375.426570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.426570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.415569 (E_RNA) where: Base-Base interactions energy: -243.945 where: short stacking energy: -131.849 Base-Backbone interact. energy: -0.004 local terms energy: -133.467238 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.989 (S_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: 279 Temperature: 1.050000 Total energy: -373.423819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.423819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.734660 (E_RNA) where: Base-Base interactions energy: -245.892 where: short stacking energy: -116.256 Base-Backbone interact. energy: -1.006 local terms energy: -127.837046 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -374.670708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.670708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.115018 (E_RNA) where: Base-Base interactions energy: -249.453 where: short stacking energy: -120.288 Base-Backbone interact. energy: -0.152 local terms energy: -125.509165 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -352.156385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.156385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.472798 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.712 local terms energy: -118.601999 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -346.345670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.345670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.703055 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -117.574 Base-Backbone interact. energy: 0.081 local terms energy: -107.936585 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -340.722243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.722243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.791048 (E_RNA) where: Base-Base interactions energy: -223.371 where: short stacking energy: -99.279 Base-Backbone interact. energy: -0.105 local terms energy: -118.314671 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -344.853692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.853692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.187205 (E_RNA) where: Base-Base interactions energy: -236.152 where: short stacking energy: -106.758 Base-Backbone interact. energy: -0.178 local terms energy: -108.857820 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -326.888780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.888780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.027751 (E_RNA) where: Base-Base interactions energy: -219.350 where: short stacking energy: -102.905 Base-Backbone interact. energy: -0.911 local terms energy: -107.767290 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 1.139 (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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -406.160556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.160556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.417096 (E_RNA) where: Base-Base interactions energy: -273.025 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.001 local terms energy: -133.391418 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -37.265 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: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -385.376254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.376254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.593153 (E_RNA) where: Base-Base interactions energy: -255.562 where: short stacking energy: -129.269 Base-Backbone interact. energy: -1.791 local terms energy: -129.239675 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 1.217 (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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -386.560216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.560216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.217936 (E_RNA) where: Base-Base interactions energy: -266.490 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.658 local terms energy: -120.069929 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -373.753855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.753855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.899041 (E_RNA) where: Base-Base interactions energy: -246.658 where: short stacking energy: -117.838 Base-Backbone interact. energy: -0.626 local terms energy: -127.614710 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -363.408119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.408119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.574471 (E_RNA) where: Base-Base interactions energy: -246.812 where: short stacking energy: -120.752 Base-Backbone interact. energy: -0.172 local terms energy: -117.590450 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -339.068199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.068199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.493888 (E_RNA) where: Base-Base interactions energy: -221.383 where: short stacking energy: -101.283 Base-Backbone interact. energy: -0.586 local terms energy: -117.525343 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -368.414900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.414900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.625755 (E_RNA) where: Base-Base interactions energy: -242.810 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.029 local terms energy: -127.786330 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 2.211 (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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -336.992170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.992170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.408105 (E_RNA) where: Base-Base interactions energy: -232.631 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.165 local terms energy: -105.612131 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -351.196526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.196526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.595385 (E_RNA) where: Base-Base interactions energy: -226.694 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.103 local terms energy: -125.798317 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 1.399 (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: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -318.220906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.220906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.608141 (E_RNA) where: Base-Base interactions energy: -215.577 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.246 local terms energy: -103.785063 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -409.476388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.476388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.942858 (E_RNA) where: Base-Base interactions energy: -277.160 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.742 local terms energy: -132.041416 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -38.026 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: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -386.147518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.147518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.945154 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -133.487 Base-Backbone interact. energy: -0.076 local terms energy: -125.335611 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -378.659241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.659241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.145906 (E_RNA) where: Base-Base interactions energy: -257.186 where: short stacking energy: -119.433 Base-Backbone interact. energy: -0.024 local terms energy: -121.936560 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -34.829 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: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -377.552565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.552565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.947773 (E_RNA) where: Base-Base interactions energy: -253.279 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.001 local terms energy: -124.667312 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -34.879 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -372.540736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.540736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.286170 (E_RNA) where: Base-Base interactions energy: -246.930 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.023 local terms energy: -126.334147 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -350.649299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.649299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.428997 (E_RNA) where: Base-Base interactions energy: -236.671 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.010 local terms energy: -115.747855 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 1.780 (S_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: 281 Temperature: 1.200000 Total energy: -350.559091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.559091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.456215 (E_RNA) where: Base-Base interactions energy: -246.100 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.236 local terms energy: -106.120056 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 1.897 (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: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -336.264693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.264693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.826912 (E_RNA) where: Base-Base interactions energy: -238.735 where: short stacking energy: -110.504 Base-Backbone interact. energy: -0.540 local terms energy: -97.552385 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -332.109321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.109321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.800019 (E_RNA) where: Base-Base interactions energy: -229.710 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.325 local terms energy: -103.765423 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -311.155469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.155469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.042350 (E_RNA) where: Base-Base interactions energy: -213.867 where: short stacking energy: -95.226 Base-Backbone interact. energy: -0.010 local terms energy: -99.165138 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -394.511302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.511302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.914046 (E_RNA) where: Base-Base interactions energy: -261.662 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.815 local terms energy: -132.437802 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -390.625516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.395444 (E_RNA) where: Base-Base interactions energy: -258.391 where: short stacking energy: -134.963 Base-Backbone interact. energy: -1.522 local terms energy: -131.482608 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -380.393515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.393515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.738748 (E_RNA) where: Base-Base interactions energy: -260.808 where: short stacking energy: -122.152 Base-Backbone interact. energy: 0.574 local terms energy: -120.505233 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -37.673 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: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -364.955771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.955771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.477634 (E_RNA) where: Base-Base interactions energy: -239.566 where: short stacking energy: -118.722 Base-Backbone interact. energy: -0.979 local terms energy: -124.932618 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -35.489 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -366.920335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.920335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.701374 (E_RNA) where: Base-Base interactions energy: -245.084 where: short stacking energy: -123.565 Base-Backbone interact. energy: -0.929 local terms energy: -121.688569 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -353.799869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.799869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.297665 (E_RNA) where: Base-Base interactions energy: -243.464 where: short stacking energy: -110.709 Base-Backbone interact. energy: -0.397 local terms energy: -113.436988 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 3.498 (S_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: 282 Temperature: 1.200000 Total energy: -344.580305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.580305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.360649 (E_RNA) where: Base-Base interactions energy: -239.894 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.215 local terms energy: -105.251557 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -332.203245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.203245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.957907 (E_RNA) where: Base-Base interactions energy: -229.033 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.019 local terms energy: -107.906744 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 4.755 (S_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: 282 Temperature: 1.300000 Total energy: -336.794240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.794240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.515290 (E_RNA) where: Base-Base interactions energy: -238.062 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.008 local terms energy: -99.445612 where: bonds (distance) C4'-P energy: -9.352 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.721 (S_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: -310.589694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.589694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.356939 (E_RNA) where: Base-Base interactions energy: -208.527 where: short stacking energy: -94.208 Base-Backbone interact. energy: -0.433 local terms energy: -105.396242 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -413.719267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.719267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.578591 (E_RNA) where: Base-Base interactions energy: -274.399 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.123 local terms energy: -140.056294 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -388.779160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.779160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.737536 (E_RNA) where: Base-Base interactions energy: -259.253 where: short stacking energy: -133.508 Base-Backbone interact. energy: -0.297 local terms energy: -130.188091 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -36.963 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -383.789508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.789508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.028178 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -125.283 Base-Backbone interact. energy: -0.167 local terms energy: -132.633329 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -365.597443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.597443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.782085 (E_RNA) where: Base-Base interactions energy: -241.599 where: short stacking energy: -117.587 Base-Backbone interact. energy: -0.695 local terms energy: -124.487947 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -366.293642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.293642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.654108 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -114.814 Base-Backbone interact. energy: 0.313 local terms energy: -122.159985 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -352.458322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.458322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.591968 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.871 local terms energy: -123.617447 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 1.134 (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: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -349.556608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.556608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.934748 (E_RNA) where: Base-Base interactions energy: -240.685 where: short stacking energy: -112.066 Base-Backbone interact. energy: 0.373 local terms energy: -109.623029 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -33.342 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -328.091279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.091279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.582432 (E_RNA) where: Base-Base interactions energy: -227.460 where: short stacking energy: -103.584 Base-Backbone interact. energy: -0.119 local terms energy: -101.003781 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -32.063 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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -341.073339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.073339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.199319 (E_RNA) where: Base-Base interactions energy: -229.253 where: short stacking energy: -104.943 Base-Backbone interact. energy: -0.181 local terms energy: -111.764623 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -302.433441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.433441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.518012 (E_RNA) where: Base-Base interactions energy: -196.697 where: short stacking energy: -86.003 Base-Backbone interact. energy: -1.138 local terms energy: -110.682706 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -401.352540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.352540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.732118 (E_RNA) where: Base-Base interactions energy: -260.249 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.431 local terms energy: -141.051967 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -40.553 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -396.141690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.141690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.820791 (E_RNA) where: Base-Base interactions energy: -269.017 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.221 local terms energy: -128.582650 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 1.679 (S_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: 284 Temperature: 1.000000 Total energy: -375.904053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.904053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.639536 (E_RNA) where: Base-Base interactions energy: -253.998 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.030 local terms energy: -122.611368 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -368.568497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.568497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.892562 (E_RNA) where: Base-Base interactions energy: -256.654 where: short stacking energy: -125.873 Base-Backbone interact. energy: -0.123 local terms energy: -112.116400 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -32.633 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: 284 Temperature: 1.100000 Total energy: -362.011422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.011422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.261057 (E_RNA) where: Base-Base interactions energy: -243.371 where: short stacking energy: -114.327 Base-Backbone interact. energy: -0.014 local terms energy: -119.875447 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 1.250 (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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -360.052412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.052412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.706991 (E_RNA) where: Base-Base interactions energy: -245.690 where: short stacking energy: -115.167 Base-Backbone interact. energy: -0.003 local terms energy: -115.013738 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -358.077281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.077281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.301088 (E_RNA) where: Base-Base interactions energy: -240.666 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.004 local terms energy: -117.631361 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -340.224278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.224278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.439472 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.170 local terms energy: -111.085078 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -31.761 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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -323.091633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.091633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926997 (E_RNA) where: Base-Base interactions energy: -214.245 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.605 local terms energy: -109.077476 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -293.761793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.761793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.507832 (E_RNA) where: Base-Base interactions energy: -198.849 where: short stacking energy: -96.666 Base-Backbone interact. energy: -2.132 local terms energy: -98.527228 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -399.647328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.647328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.345027 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -137.301 Base-Backbone interact. energy: -0.020 local terms energy: -134.302021 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -394.322090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.322090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.734123 (E_RNA) where: Base-Base interactions energy: -263.223 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.585 local terms energy: -131.926982 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -383.337594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.337594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.018050 (E_RNA) where: Base-Base interactions energy: -256.144 where: short stacking energy: -125.582 Base-Backbone interact. energy: -0.775 local terms energy: -127.099513 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -377.649948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.649948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.121181 (E_RNA) where: Base-Base interactions energy: -254.465 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.780 local terms energy: -122.876752 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -39.018 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -363.484993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.484993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.757284 (E_RNA) where: Base-Base interactions energy: -241.274 where: short stacking energy: -116.219 Base-Backbone interact. energy: -0.006 local terms energy: -122.476614 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -36.945 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -360.876269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.876269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.731788 (E_RNA) where: Base-Base interactions energy: -241.242 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.016 local terms energy: -120.474221 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -379.257956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.257956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.386649 (E_RNA) where: Base-Base interactions energy: -252.284 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.491 local terms energy: -127.611652 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 1.129 (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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -334.828338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.828338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.514479 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.354 local terms energy: -117.560917 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -323.124060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.124060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.501814 (E_RNA) where: Base-Base interactions energy: -212.399 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.009 local terms energy: -112.093459 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -308.343184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.343184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.982089 (E_RNA) where: Base-Base interactions energy: -211.331 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.730 local terms energy: -97.921290 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -394.504273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.504273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.622400 (E_RNA) where: Base-Base interactions energy: -258.848 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.025 local terms energy: -135.749336 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -32.555 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: 286 Temperature: 0.950000 Total energy: -389.071388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.071388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.604335 (E_RNA) where: Base-Base interactions energy: -266.402 where: short stacking energy: -130.501 Base-Backbone interact. energy: -0.010 local terms energy: -123.191818 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -387.720449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.720449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.630293 (E_RNA) where: Base-Base interactions energy: -253.029 where: short stacking energy: -130.321 Base-Backbone interact. energy: -1.665 local terms energy: -133.936659 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.910 (S_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: 286 Temperature: 1.050000 Total energy: -361.848166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.848166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.412894 (E_RNA) where: Base-Base interactions energy: -240.076 where: short stacking energy: -115.884 Base-Backbone interact. energy: -0.279 local terms energy: -123.057531 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 1.565 (S_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: 286 Temperature: 1.100000 Total energy: -372.073819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.073819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.463694 (E_RNA) where: Base-Base interactions energy: -254.444 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.101 local terms energy: -117.919297 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -354.399184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.399184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.882860 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.473 local terms energy: -120.547470 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -356.745219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.745219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.192871 (E_RNA) where: Base-Base interactions energy: -229.789 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.103 local terms energy: -127.300832 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -343.350605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.350605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.825756 (E_RNA) where: Base-Base interactions energy: -234.458 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.189 local terms energy: -113.178130 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -332.415696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.415696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.685706 (E_RNA) where: Base-Base interactions energy: -219.163 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.384 local terms energy: -114.138302 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -334.834575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.834575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.433792 (E_RNA) where: Base-Base interactions energy: -228.622 where: short stacking energy: -111.648 Base-Backbone interact. energy: -0.318 local terms energy: -106.493465 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -396.786992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.786992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.069517 (E_RNA) where: Base-Base interactions energy: -266.379 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.064 local terms energy: -130.626767 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -389.052279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.052279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.900466 (E_RNA) where: Base-Base interactions energy: -253.745 where: short stacking energy: -127.416 Base-Backbone interact. energy: 0.040 local terms energy: -136.195831 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -376.875874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.875874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.691766 (E_RNA) where: Base-Base interactions energy: -246.812 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.084 local terms energy: -130.796531 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -365.360861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.360861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.834957 (E_RNA) where: Base-Base interactions energy: -246.245 where: short stacking energy: -120.264 Base-Backbone interact. energy: 0.402 local terms energy: -121.992102 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -370.272791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.272791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.782680 (E_RNA) where: Base-Base interactions energy: -251.463 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.016 local terms energy: -119.303956 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -361.647869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.647869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.059616 (E_RNA) where: Base-Base interactions energy: -245.695 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.002 local terms energy: -116.363191 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -348.055747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.055747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.629419 (E_RNA) where: Base-Base interactions energy: -237.155 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.020 local terms energy: -111.455033 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -324.759496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.759496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.498943 (E_RNA) where: Base-Base interactions energy: -226.267 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.004 local terms energy: -100.227745 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 1.739 (S_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: 287 Temperature: 1.300000 Total energy: -335.367969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.367969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.805498 (E_RNA) where: Base-Base interactions energy: -221.998 where: short stacking energy: -107.979 Base-Backbone interact. energy: -0.136 local terms energy: -114.671401 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -301.334217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.334217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.905245 (E_RNA) where: Base-Base interactions energy: -215.235 where: short stacking energy: -101.880 Base-Backbone interact. energy: 1.826 local terms energy: -88.496065 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -29.666 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -395.949169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.949169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.143399 (E_RNA) where: Base-Base interactions energy: -264.196 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.009 local terms energy: -131.938910 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -40.298 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -387.348182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.348182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.930082 (E_RNA) where: Base-Base interactions energy: -258.167 where: short stacking energy: -128.380 Base-Backbone interact. energy: -0.004 local terms energy: -129.758722 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -387.996807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.996807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.322560 (E_RNA) where: Base-Base interactions energy: -263.392 where: short stacking energy: -128.842 Base-Backbone interact. energy: -0.013 local terms energy: -124.917048 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -375.100557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.100557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.588246 (E_RNA) where: Base-Base interactions energy: -244.895 where: short stacking energy: -125.102 Base-Backbone interact. energy: -0.325 local terms energy: -130.368194 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -37.474 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -362.792046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.792046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.170296 (E_RNA) where: Base-Base interactions energy: -241.015 where: short stacking energy: -120.346 Base-Backbone interact. energy: -0.680 local terms energy: -121.475206 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -365.009865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.009865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.138599 (E_RNA) where: Base-Base interactions energy: -249.792 where: short stacking energy: -124.946 Base-Backbone interact. energy: -0.511 local terms energy: -115.835068 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -348.790292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.790292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.959077 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.361 local terms energy: -119.774739 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -335.038682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.038682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.491294 (E_RNA) where: Base-Base interactions energy: -216.880 where: short stacking energy: -106.530 Base-Backbone interact. energy: -0.609 local terms energy: -118.002086 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -345.287406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.287406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.225076 (E_RNA) where: Base-Base interactions energy: -227.829 where: short stacking energy: -112.614 Base-Backbone interact. energy: -0.046 local terms energy: -118.349676 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -319.589365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.589365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.165690 (E_RNA) where: Base-Base interactions energy: -215.537 where: short stacking energy: -100.428 Base-Backbone interact. energy: -0.100 local terms energy: -105.528227 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 1.576 (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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -396.160138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.160138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.650149 (E_RNA) where: Base-Base interactions energy: -262.796 where: short stacking energy: -136.475 Base-Backbone interact. energy: 0.201 local terms energy: -135.055724 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 1.490 (S_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: 289 Temperature: 0.950000 Total energy: -385.102486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.102486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.394017 (E_RNA) where: Base-Base interactions energy: -259.107 where: short stacking energy: -120.732 Base-Backbone interact. energy: -0.128 local terms energy: -126.159924 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -376.684942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.684942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.491657 (E_RNA) where: Base-Base interactions energy: -257.442 where: short stacking energy: -132.350 Base-Backbone interact. energy: -0.002 local terms energy: -120.047075 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -376.859722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.859722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.185619 (E_RNA) where: Base-Base interactions energy: -257.530 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.240 local terms energy: -119.415057 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -354.853065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.853065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.118762 (E_RNA) where: Base-Base interactions energy: -230.010 where: short stacking energy: -124.532 Base-Backbone interact. energy: -0.562 local terms energy: -125.546591 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -357.924500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.924500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.355806 (E_RNA) where: Base-Base interactions energy: -237.645 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.259 local terms energy: -121.451889 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -344.838544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.838544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.213605 (E_RNA) where: Base-Base interactions energy: -230.351 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.038 local terms energy: -114.824847 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -339.939363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.939363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.521416 (E_RNA) where: Base-Base interactions energy: -226.581 where: short stacking energy: -110.446 Base-Backbone interact. energy: -0.667 local terms energy: -113.273550 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -348.462431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.462431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.655303 (E_RNA) where: Base-Base interactions energy: -234.429 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.125 local terms energy: -115.101495 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -323.372391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.372391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.480679 (E_RNA) where: Base-Base interactions energy: -215.245 where: short stacking energy: -100.001 Base-Backbone interact. energy: -0.499 local terms energy: -108.737221 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 1.108 (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: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -396.501160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.501160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.496348 (E_RNA) where: Base-Base interactions energy: -263.866 where: short stacking energy: -136.952 Base-Backbone interact. energy: 0.275 local terms energy: -134.905878 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.995 (S_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: 290 Temperature: 0.950000 Total energy: -396.610800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.610800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.865896 (E_RNA) where: Base-Base interactions energy: -264.560 where: short stacking energy: -122.620 Base-Backbone interact. energy: -0.358 local terms energy: -131.947304 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -36.821 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: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -389.025891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.025891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.316033 (E_RNA) where: Base-Base interactions energy: -264.749 where: short stacking energy: -129.712 Base-Backbone interact. energy: -0.387 local terms energy: -124.179962 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -35.404 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -369.326255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.326255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.137517 (E_RNA) where: Base-Base interactions energy: -249.651 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.208 local terms energy: -121.278496 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -370.771733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.771733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439949 (E_RNA) where: Base-Base interactions energy: -247.770 where: short stacking energy: -125.738 Base-Backbone interact. energy: -0.024 local terms energy: -124.645855 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -365.901342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.901342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.007558 (E_RNA) where: Base-Base interactions energy: -247.367 where: short stacking energy: -128.370 Base-Backbone interact. energy: -0.006 local terms energy: -119.634317 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -347.705093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.705093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.517998 (E_RNA) where: Base-Base interactions energy: -232.082 where: short stacking energy: -109.656 Base-Backbone interact. energy: -0.184 local terms energy: -116.252066 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -336.292348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.292348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.165651 (E_RNA) where: Base-Base interactions energy: -227.693 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.416 local terms energy: -111.057489 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -332.418440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.418440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.087162 (E_RNA) where: Base-Base interactions energy: -221.084 where: short stacking energy: -109.081 Base-Backbone interact. energy: 1.416 local terms energy: -114.418909 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 1.669 (S_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: 290 Temperature: 1.350000 Total energy: -314.075624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.075624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.705776 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -97.162 Base-Backbone interact. energy: -0.151 local terms energy: -102.277936 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -396.022751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.022751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.190835 (E_RNA) where: Base-Base interactions energy: -263.452 where: short stacking energy: -121.560 Base-Backbone interact. energy: -0.083 local terms energy: -132.656278 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.311 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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -390.657315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.657315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.849214 (E_RNA) where: Base-Base interactions energy: -259.390 where: short stacking energy: -125.308 Base-Backbone interact. energy: 0.593 local terms energy: -132.051786 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -382.872193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.872193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.192463 (E_RNA) where: Base-Base interactions energy: -257.637 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.282 local terms energy: -125.273889 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -379.859003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.859003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.451421 (E_RNA) where: Base-Base interactions energy: -259.956 where: short stacking energy: -126.830 Base-Backbone interact. energy: -0.008 local terms energy: -120.487988 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -357.964875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.964875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.550761 (E_RNA) where: Base-Base interactions energy: -237.109 where: short stacking energy: -111.688 Base-Backbone interact. energy: -0.396 local terms energy: -121.046361 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -357.740235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.740235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.289489 (E_RNA) where: Base-Base interactions energy: -244.380 where: short stacking energy: -116.211 Base-Backbone interact. energy: -0.176 local terms energy: -113.732919 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -347.019074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.019074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.738484 (E_RNA) where: Base-Base interactions energy: -229.650 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.080 local terms energy: -119.008462 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -349.506218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.506218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.404490 (E_RNA) where: Base-Base interactions energy: -235.430 where: short stacking energy: -107.847 Base-Backbone interact. energy: 0.081 local terms energy: -115.056020 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -338.962702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.962702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.832663 (E_RNA) where: Base-Base interactions energy: -222.882 where: short stacking energy: -114.930 Base-Backbone interact. energy: -0.091 local terms energy: -117.859547 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 1.870 (S_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: 291 Temperature: 1.350000 Total energy: -330.988138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.988138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.653508 (E_RNA) where: Base-Base interactions energy: -223.942 where: short stacking energy: -119.268 Base-Backbone interact. energy: -0.138 local terms energy: -108.573297 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 1.665 (S_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: 292 Temperature: 0.900000 Total energy: -398.082530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.082530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.446419 (E_RNA) where: Base-Base interactions energy: -266.259 where: short stacking energy: -128.813 Base-Backbone interact. energy: -1.355 local terms energy: -130.833279 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -389.988856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.988856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.601168 (E_RNA) where: Base-Base interactions energy: -257.820 where: short stacking energy: -121.735 Base-Backbone interact. energy: -0.247 local terms energy: -133.534125 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -378.233050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.233050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.755278 (E_RNA) where: Base-Base interactions energy: -252.784 where: short stacking energy: -126.925 Base-Backbone interact. energy: -0.049 local terms energy: -125.922940 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -35.695 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: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -377.928486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.523115 (E_RNA) where: Base-Base interactions energy: -247.368 where: short stacking energy: -124.944 Base-Backbone interact. energy: -2.632 local terms energy: -128.523648 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -355.855327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.855327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.329970 (E_RNA) where: Base-Base interactions energy: -238.192 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.898 local terms energy: -118.240353 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -357.622389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.622389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.323523 (E_RNA) where: Base-Base interactions energy: -236.224 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.470 local terms energy: -122.629250 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 1.701 (S_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: 292 Temperature: 1.200000 Total energy: -347.635387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.635387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.058226 (E_RNA) where: Base-Base interactions energy: -242.009 where: short stacking energy: -108.940 Base-Backbone interact. energy: -0.080 local terms energy: -105.969168 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -35.993 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: 292 Temperature: 1.250000 Total energy: -336.721816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.721816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.111279 (E_RNA) where: Base-Base interactions energy: -222.876 where: short stacking energy: -105.052 Base-Backbone interact. energy: -0.383 local terms energy: -113.852183 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -330.826957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.826957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.336263 (E_RNA) where: Base-Base interactions energy: -217.620 where: short stacking energy: -105.344 Base-Backbone interact. energy: -0.153 local terms energy: -115.563185 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -335.090726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.090726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.582590 (E_RNA) where: Base-Base interactions energy: -233.411 where: short stacking energy: -108.504 Base-Backbone interact. energy: -0.573 local terms energy: -101.598513 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -405.179633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.179633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.324315 (E_RNA) where: Base-Base interactions energy: -275.934 where: short stacking energy: -128.794 Base-Backbone interact. energy: 0.213 local terms energy: -129.602850 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -37.712 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: 293 Temperature: 0.950000 Total energy: -382.542906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.542906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.896416 (E_RNA) where: Base-Base interactions energy: -256.566 where: short stacking energy: -126.803 Base-Backbone interact. energy: -0.256 local terms energy: -127.074061 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -373.686156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.686156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.370499 (E_RNA) where: Base-Base interactions energy: -244.878 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.633 local terms energy: -128.860103 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -389.413546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.413546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.185816 (E_RNA) where: Base-Base interactions energy: -262.228 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.800 local terms energy: -127.157885 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -351.983980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.983980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.290725 (E_RNA) where: Base-Base interactions energy: -242.191 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.159 local terms energy: -111.940543 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -367.336467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.336467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.248933 (E_RNA) where: Base-Base interactions energy: -243.778 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.095 local terms energy: -124.375869 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -345.525812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.525812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.648291 (E_RNA) where: Base-Base interactions energy: -232.222 where: short stacking energy: -105.318 Base-Backbone interact. energy: -0.210 local terms energy: -113.216506 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -32.276 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -329.230564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.230564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.370045 (E_RNA) where: Base-Base interactions energy: -220.496 where: short stacking energy: -110.765 Base-Backbone interact. energy: -0.014 local terms energy: -109.860563 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 1.139 (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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -326.182727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.182727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.909643 (E_RNA) where: Base-Base interactions energy: -219.123 where: short stacking energy: -104.815 Base-Backbone interact. energy: -0.118 local terms energy: -107.668807 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -319.594642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.594642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.661474 (E_RNA) where: Base-Base interactions energy: -218.430 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.121 local terms energy: -102.110478 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 1.067 (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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -398.363375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.363375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.940847 (E_RNA) where: Base-Base interactions energy: -266.925 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.356 local terms energy: -132.659539 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 1.577 (S_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: 294 Temperature: 0.950000 Total energy: -386.697310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.697310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.122875 (E_RNA) where: Base-Base interactions energy: -257.811 where: short stacking energy: -122.926 Base-Backbone interact. energy: -0.004 local terms energy: -129.308473 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -35.248 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: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -381.539075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.539075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.422330 (E_RNA) where: Base-Base interactions energy: -258.613 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.090 local terms energy: -123.718493 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -382.048779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.048779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.879067 (E_RNA) where: Base-Base interactions energy: -253.580 where: short stacking energy: -122.732 Base-Backbone interact. energy: -0.028 local terms energy: -129.270982 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -363.270399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.270399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.447330 (E_RNA) where: Base-Base interactions energy: -237.512 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.656 local terms energy: -126.279455 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -354.646434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.646434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.087163 (E_RNA) where: Base-Base interactions energy: -232.831 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.588 local terms energy: -121.668411 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -346.556432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.556432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.208263 (E_RNA) where: Base-Base interactions energy: -227.107 where: short stacking energy: -105.662 Base-Backbone interact. energy: -0.642 local terms energy: -119.458619 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -329.636791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.636791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.061044 (E_RNA) where: Base-Base interactions energy: -222.023 where: short stacking energy: -106.232 Base-Backbone interact. energy: -0.042 local terms energy: -110.996009 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -331.776959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.776959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.968266 (E_RNA) where: Base-Base interactions energy: -229.791 where: short stacking energy: -111.148 Base-Backbone interact. energy: -0.259 local terms energy: -102.918106 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -320.208066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.208066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.999582 (E_RNA) where: Base-Base interactions energy: -211.598 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.813 local terms energy: -108.588265 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -393.770748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.770748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.386514 (E_RNA) where: Base-Base interactions energy: -263.689 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.005 local terms energy: -130.691832 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -388.659758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.659758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.885079 (E_RNA) where: Base-Base interactions energy: -260.470 where: short stacking energy: -133.722 Base-Backbone interact. energy: -0.401 local terms energy: -129.013957 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -380.242548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.242548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.138737 (E_RNA) where: Base-Base interactions energy: -248.538 where: short stacking energy: -123.344 Base-Backbone interact. energy: -0.048 local terms energy: -132.552084 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -372.444641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.444641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.107380 (E_RNA) where: Base-Base interactions energy: -249.314 where: short stacking energy: -128.139 Base-Backbone interact. energy: -0.337 local terms energy: -123.456139 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -358.715114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.715114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.961797 (E_RNA) where: Base-Base interactions energy: -248.585 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.058 local terms energy: -110.318889 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -342.753442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.753442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.110530 (E_RNA) where: Base-Base interactions energy: -236.260 where: short stacking energy: -112.631 Base-Backbone interact. energy: -0.122 local terms energy: -107.728146 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -344.721342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.721342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.044516 (E_RNA) where: Base-Base interactions energy: -225.175 where: short stacking energy: -111.761 Base-Backbone interact. energy: -2.841 local terms energy: -118.029362 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -322.590765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.590765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.985923 (E_RNA) where: Base-Base interactions energy: -215.575 where: short stacking energy: -101.837 Base-Backbone interact. energy: -0.074 local terms energy: -108.336488 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -333.079341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.079341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.406242 (E_RNA) where: Base-Base interactions energy: -221.042 where: short stacking energy: -98.411 Base-Backbone interact. energy: -1.349 local terms energy: -111.015177 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -317.478477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.478477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.064318 (E_RNA) where: Base-Base interactions energy: -219.670 where: short stacking energy: -101.317 Base-Backbone interact. energy: -0.014 local terms energy: -98.380605 where: bonds (distance) C4'-P energy: -5.153 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -392.510007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.510007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.816986 (E_RNA) where: Base-Base interactions energy: -259.219 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.023 local terms energy: -133.574949 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -392.372974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.372974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.687942 (E_RNA) where: Base-Base interactions energy: -261.815 where: short stacking energy: -123.567 Base-Backbone interact. energy: -0.157 local terms energy: -130.716353 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -389.190189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.190189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.541841 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -139.408 Base-Backbone interact. energy: -1.153 local terms energy: -127.040180 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -376.998873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.998873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.101359 (E_RNA) where: Base-Base interactions energy: -251.107 where: short stacking energy: -121.485 Base-Backbone interact. energy: -0.350 local terms energy: -126.644468 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -362.688909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.688909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.780435 (E_RNA) where: Base-Base interactions energy: -252.136 where: short stacking energy: -111.359 Base-Backbone interact. energy: -0.292 local terms energy: -110.353067 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -31.442 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -355.935025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.935025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.367178 (E_RNA) where: Base-Base interactions energy: -244.349 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.032 local terms energy: -111.986062 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -340.962296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.962296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.522917 (E_RNA) where: Base-Base interactions energy: -229.396 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.440 local terms energy: -111.687297 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -351.070730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.070730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.700619 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -114.417 Base-Backbone interact. energy: 1.032 local terms energy: -115.775446 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -323.525234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.525234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.903586 (E_RNA) where: Base-Base interactions energy: -217.855 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.226 local terms energy: -106.822112 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -310.353103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.353103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.419297 (E_RNA) where: Base-Base interactions energy: -203.691 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.458 local terms energy: -108.270998 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -398.297026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.297026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.670440 (E_RNA) where: Base-Base interactions energy: -265.932 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.060 local terms energy: -132.678101 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -37.180 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -389.299232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.299232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.901404 (E_RNA) where: Base-Base interactions energy: -258.219 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.114 local terms energy: -131.567964 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -388.412730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.412730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.577826 (E_RNA) where: Base-Base interactions energy: -265.256 where: short stacking energy: -131.495 Base-Backbone interact. energy: -1.217 local terms energy: -122.105651 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -373.818848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.818848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.585046 (E_RNA) where: Base-Base interactions energy: -240.218 where: short stacking energy: -117.747 Base-Backbone interact. energy: 0.224 local terms energy: -134.590695 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -368.482689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.482689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.758180 (E_RNA) where: Base-Base interactions energy: -244.127 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.033 local terms energy: -125.598567 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -362.888875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.888875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.401109 (E_RNA) where: Base-Base interactions energy: -239.768 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.381 local terms energy: -123.252159 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -354.311470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.311470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.861285 (E_RNA) where: Base-Base interactions energy: -240.258 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.563 local terms energy: -117.039999 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 3.550 (S_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: 297 Temperature: 1.250000 Total energy: -339.406099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.406099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.215573 (E_RNA) where: Base-Base interactions energy: -229.256 where: short stacking energy: -121.920 Base-Backbone interact. energy: -0.141 local terms energy: -111.818200 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 1.809 (S_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: 297 Temperature: 1.300000 Total energy: -338.386602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.386602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.035710 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.779 local terms energy: -112.444691 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -321.629564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.629564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.891402 (E_RNA) where: Base-Base interactions energy: -227.480 where: short stacking energy: -109.340 Base-Backbone interact. energy: -0.447 local terms energy: -94.963903 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -403.029076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.029076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.177414 (E_RNA) where: Base-Base interactions energy: -274.032 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.451 local terms energy: -128.694783 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -398.152195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.152195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.718020 (E_RNA) where: Base-Base interactions energy: -269.617 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.002 local terms energy: -129.099331 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -40.186 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -389.720138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.720138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.418076 (E_RNA) where: Base-Base interactions energy: -261.495 where: short stacking energy: -133.944 Base-Backbone interact. energy: -0.090 local terms energy: -128.832701 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -370.953470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.953470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.816331 (E_RNA) where: Base-Base interactions energy: -251.537 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.482 local terms energy: -119.797138 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -346.688846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.688846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.109741 (E_RNA) where: Base-Base interactions energy: -231.866 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.476 local terms energy: -115.768163 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 1.421 (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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -354.290337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.290337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.508825 (E_RNA) where: Base-Base interactions energy: -239.303 where: short stacking energy: -115.021 Base-Backbone interact. energy: -0.596 local terms energy: -115.610578 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -359.905906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.905906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.114430 (E_RNA) where: Base-Base interactions energy: -239.855 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.281 local terms energy: -119.979029 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -350.275219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.275219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.696585 (E_RNA) where: Base-Base interactions energy: -239.435 where: short stacking energy: -114.837 Base-Backbone interact. energy: 1.293 local terms energy: -114.554952 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -323.196700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.196700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.897354 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -102.993 Base-Backbone interact. energy: -0.288 local terms energy: -103.037281 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -323.690595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.690595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.249098 (E_RNA) where: Base-Base interactions energy: -223.268 where: short stacking energy: -101.827 Base-Backbone interact. energy: -0.247 local terms energy: -100.733337 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -397.269031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.269031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.847534 (E_RNA) where: Base-Base interactions energy: -259.495 where: short stacking energy: -128.733 Base-Backbone interact. energy: -0.008 local terms energy: -138.344663 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -387.870816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.870816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.769536 (E_RNA) where: Base-Base interactions energy: -262.381 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.606 local terms energy: -125.782904 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -376.847532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.847532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.390042 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -123.790 Base-Backbone interact. energy: -1.350 local terms energy: -123.158411 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -362.437384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.437384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.099673 (E_RNA) where: Base-Base interactions energy: -243.565 where: short stacking energy: -114.703 Base-Backbone interact. energy: -0.066 local terms energy: -119.469029 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -367.545638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.545638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.034337 (E_RNA) where: Base-Base interactions energy: -240.926 where: short stacking energy: -125.009 Base-Backbone interact. energy: -1.977 local terms energy: -125.131494 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -362.106237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.106237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.610938 (E_RNA) where: Base-Base interactions energy: -244.009 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.191 local terms energy: -119.410391 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 1.505 (S_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: 299 Temperature: 1.200000 Total energy: -350.413272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.413272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.822887 (E_RNA) where: Base-Base interactions energy: -233.160 where: short stacking energy: -113.369 Base-Backbone interact. energy: 0.535 local terms energy: -118.197585 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -322.846013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.846013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.314857 (E_RNA) where: Base-Base interactions energy: -213.098 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.644 local terms energy: -109.572974 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -318.436162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.436162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.530175 (E_RNA) where: Base-Base interactions energy: -212.148 where: short stacking energy: -99.123 Base-Backbone interact. energy: -0.237 local terms energy: -107.144953 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 1.094 (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: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -315.816661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.816661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.808856 (E_RNA) where: Base-Base interactions energy: -219.448 where: short stacking energy: -105.582 Base-Backbone interact. energy: -0.341 local terms energy: -97.019938 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -396.678952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.678952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.910286 (E_RNA) where: Base-Base interactions energy: -271.884 where: short stacking energy: -136.716 Base-Backbone interact. energy: 0.100 local terms energy: -125.126303 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -386.011645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.011645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.884636 (E_RNA) where: Base-Base interactions energy: -253.919 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.290 local terms energy: -132.675877 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -35.775 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: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -382.256057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.256057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.649093 (E_RNA) where: Base-Base interactions energy: -252.004 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.865 local terms energy: -129.779519 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -37.485 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -371.519748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.519748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.326016 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.065 local terms energy: -128.875908 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -357.891482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.891482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.236821 (E_RNA) where: Base-Base interactions energy: -253.190 where: short stacking energy: -121.125 Base-Backbone interact. energy: -0.586 local terms energy: -104.460658 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -370.963349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.963349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.361168 (E_RNA) where: Base-Base interactions energy: -243.063 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.052 local terms energy: -128.246644 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -338.973213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.973213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.781193 (E_RNA) where: Base-Base interactions energy: -232.508 where: short stacking energy: -116.575 Base-Backbone interact. energy: -0.794 local terms energy: -108.479514 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -355.150336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.150336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.545570 (E_RNA) where: Base-Base interactions energy: -238.021 where: short stacking energy: -114.973 Base-Backbone interact. energy: -0.001 local terms energy: -118.523605 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -329.476260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.476260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.689046 (E_RNA) where: Base-Base interactions energy: -220.119 where: short stacking energy: -102.798 Base-Backbone interact. energy: -0.125 local terms energy: -110.444788 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 1.213 (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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -306.492645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.492645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.254200 (E_RNA) where: Base-Base interactions energy: -207.180 where: short stacking energy: -94.457 Base-Backbone interact. energy: -0.887 local terms energy: -101.187447 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -387.107774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.107774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.366679 (E_RNA) where: Base-Base interactions energy: -257.256 where: short stacking energy: -122.688 Base-Backbone interact. energy: -0.326 local terms energy: -129.784223 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -389.066426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.066426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.302850 (E_RNA) where: Base-Base interactions energy: -262.861 where: short stacking energy: -125.873 Base-Backbone interact. energy: -0.046 local terms energy: -126.394988 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -39.188 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: 301 Temperature: 1.000000 Total energy: -381.428191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.428191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.202728 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -130.026 Base-Backbone interact. energy: -0.005 local terms energy: -123.107919 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -371.181951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.181951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.605805 (E_RNA) where: Base-Base interactions energy: -250.987 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.076 local terms energy: -120.542550 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -354.328834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.328834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.652578 (E_RNA) where: Base-Base interactions energy: -234.902 where: short stacking energy: -116.966 Base-Backbone interact. energy: -0.057 local terms energy: -120.693378 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 1.324 (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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -355.466590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.466590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.419091 (E_RNA) where: Base-Base interactions energy: -231.850 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.079 local terms energy: -124.489827 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -38.264 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: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -348.601706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.601706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.275294 (E_RNA) where: Base-Base interactions energy: -236.073 where: short stacking energy: -108.225 Base-Backbone interact. energy: -0.423 local terms energy: -112.779449 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -329.879927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.879927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.726568 (E_RNA) where: Base-Base interactions energy: -221.150 where: short stacking energy: -108.736 Base-Backbone interact. energy: -0.978 local terms energy: -108.598293 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -29.556 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -332.261462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.261462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.279695 (E_RNA) where: Base-Base interactions energy: -221.519 where: short stacking energy: -106.948 Base-Backbone interact. energy: 0.194 local terms energy: -111.955135 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 1.018 (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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -315.142041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.142041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.756922 (E_RNA) where: Base-Base interactions energy: -226.340 where: short stacking energy: -110.018 Base-Backbone interact. energy: -0.717 local terms energy: -89.700217 where: bonds (distance) C4'-P energy: -9.241 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -390.213380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.213380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.606839 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -131.798 Base-Backbone interact. energy: -0.047 local terms energy: -130.797073 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -386.456352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.456352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.109890 (E_RNA) where: Base-Base interactions energy: -253.277 where: short stacking energy: -130.782 Base-Backbone interact. energy: -1.118 local terms energy: -132.714264 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -385.052358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.052358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.989926 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.014 local terms energy: -134.081663 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -370.596767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.596767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.267738 (E_RNA) where: Base-Base interactions energy: -248.475 where: short stacking energy: -124.755 Base-Backbone interact. energy: -0.710 local terms energy: -123.082946 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -367.159181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.159181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.653504 (E_RNA) where: Base-Base interactions energy: -248.495 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.347 local terms energy: -119.812185 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -343.064402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.064402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.900810 (E_RNA) where: Base-Base interactions energy: -240.596 where: short stacking energy: -108.894 Base-Backbone interact. energy: 0.744 local terms energy: -104.048410 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -370.695319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.695319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.057713 (E_RNA) where: Base-Base interactions energy: -250.674 where: short stacking energy: -122.977 Base-Backbone interact. energy: -0.066 local terms energy: -121.317031 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -343.356868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.356868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.687403 (E_RNA) where: Base-Base interactions energy: -217.345 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.560 local terms energy: -125.781956 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -35.168 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: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -334.673920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.673920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.232709 (E_RNA) where: Base-Base interactions energy: -227.667 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.009 local terms energy: -107.556757 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -328.141358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.273827 (E_RNA) where: Base-Base interactions energy: -224.165 where: short stacking energy: -103.794 Base-Backbone interact. energy: -0.424 local terms energy: -105.685430 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 2.132 (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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -401.816681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.816681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.910945 (E_RNA) where: Base-Base interactions energy: -274.529 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.029 local terms energy: -127.353202 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -393.821203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.821203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.201250 (E_RNA) where: Base-Base interactions energy: -258.614 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.004 local terms energy: -135.583660 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -393.707275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.707275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.366881 (E_RNA) where: Base-Base interactions energy: -258.356 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.018 local terms energy: -135.993101 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -37.440 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: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -369.905401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.905401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.108617 (E_RNA) where: Base-Base interactions energy: -253.754 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.002 local terms energy: -116.352566 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -35.075 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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -367.683862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.683862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.861901 (E_RNA) where: Base-Base interactions energy: -251.168 where: short stacking energy: -124.494 Base-Backbone interact. energy: -0.015 local terms energy: -117.679239 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -358.237432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.237432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.455829 (E_RNA) where: Base-Base interactions energy: -241.248 where: short stacking energy: -113.424 Base-Backbone interact. energy: -0.098 local terms energy: -117.109598 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -345.409820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.409820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.904209 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -109.118 Base-Backbone interact. energy: -0.355 local terms energy: -117.579882 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -338.005981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.005981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.523041 (E_RNA) where: Base-Base interactions energy: -231.469 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.198 local terms energy: -106.855857 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -338.524575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.524575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.745784 (E_RNA) where: Base-Base interactions energy: -222.007 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.014 local terms energy: -116.724676 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -317.618597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.618597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.074513 (E_RNA) where: Base-Base interactions energy: -216.410 where: short stacking energy: -101.356 Base-Backbone interact. energy: -0.288 local terms energy: -102.376683 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 1.456 (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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -398.567703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.567703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.594972 (E_RNA) where: Base-Base interactions energy: -255.101 where: short stacking energy: -130.691 Base-Backbone interact. energy: -0.312 local terms energy: -144.181435 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 1.027 (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: 304 Temperature: 0.950000 Total energy: -387.806652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.806652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.112809 (E_RNA) where: Base-Base interactions energy: -256.828 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.001 local terms energy: -131.283823 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -375.751331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.626256 (E_RNA) where: Base-Base interactions energy: -250.064 where: short stacking energy: -127.122 Base-Backbone interact. energy: -0.123 local terms energy: -127.439502 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 1.875 (S_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: 304 Temperature: 1.050000 Total energy: -368.240104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.240104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.922414 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.046 local terms energy: -112.299833 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -375.350743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.350743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.869636 (E_RNA) where: Base-Base interactions energy: -240.554 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.475 local terms energy: -135.841245 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -358.407061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.407061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.590924 (E_RNA) where: Base-Base interactions energy: -237.187 where: short stacking energy: -107.056 Base-Backbone interact. energy: -0.614 local terms energy: -120.790182 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -350.245685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.245685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.166749 (E_RNA) where: Base-Base interactions energy: -236.493 where: short stacking energy: -104.066 Base-Backbone interact. energy: -0.005 local terms energy: -114.668757 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.921 (S_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: 304 Temperature: 1.250000 Total energy: -347.244530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.244530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.066379 (E_RNA) where: Base-Base interactions energy: -232.284 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.009 local terms energy: -115.773447 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -317.437350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.437350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.825377 (E_RNA) where: Base-Base interactions energy: -216.316 where: short stacking energy: -103.676 Base-Backbone interact. energy: -0.652 local terms energy: -101.857537 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -328.973319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.973319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.047668 (E_RNA) where: Base-Base interactions energy: -221.449 where: short stacking energy: -103.878 Base-Backbone interact. energy: -0.306 local terms energy: -108.293046 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 1.074 (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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -395.166020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.166020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.121471 (E_RNA) where: Base-Base interactions energy: -265.988 where: short stacking energy: -135.289 Base-Backbone interact. energy: -1.171 local terms energy: -128.962322 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -379.142602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.142602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.374704 (E_RNA) where: Base-Base interactions energy: -252.077 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.121 local terms energy: -127.177223 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -35.649 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: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -387.307002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.307002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.937196 (E_RNA) where: Base-Base interactions energy: -258.137 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.314 local terms energy: -129.485461 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -374.852420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.852420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.542024 (E_RNA) where: Base-Base interactions energy: -248.303 where: short stacking energy: -117.460 Base-Backbone interact. energy: -0.128 local terms energy: -127.111118 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -371.822488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.822488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.236553 (E_RNA) where: Base-Base interactions energy: -246.181 where: short stacking energy: -121.282 Base-Backbone interact. energy: -2.653 local terms energy: -123.403214 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -363.923036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.923036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.754602 (E_RNA) where: Base-Base interactions energy: -241.769 where: short stacking energy: -121.317 Base-Backbone interact. energy: -0.412 local terms energy: -122.573983 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -352.889715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.889715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.652326 (E_RNA) where: Base-Base interactions energy: -231.479 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.591 local terms energy: -121.582052 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -344.859676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.859676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.455534 (E_RNA) where: Base-Base interactions energy: -225.923 where: short stacking energy: -111.801 Base-Backbone interact. energy: -0.873 local terms energy: -118.659395 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -320.502781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.502781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.651846 (E_RNA) where: Base-Base interactions energy: -220.318 where: short stacking energy: -106.300 Base-Backbone interact. energy: -0.011 local terms energy: -101.321980 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 1.149 (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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -320.415385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.415385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.075828 (E_RNA) where: Base-Base interactions energy: -225.775 where: short stacking energy: -110.694 Base-Backbone interact. energy: -0.029 local terms energy: -99.271087 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -401.158367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.158367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.140710 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -134.312 Base-Backbone interact. energy: -0.438 local terms energy: -138.649007 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.982 (S_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: 306 Temperature: 0.950000 Total energy: -387.411196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.411196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.502187 (E_RNA) where: Base-Base interactions energy: -255.457 where: short stacking energy: -124.185 Base-Backbone interact. energy: -0.307 local terms energy: -132.739101 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -381.020969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.020969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.206595 (E_RNA) where: Base-Base interactions energy: -258.310 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.176 local terms energy: -122.720620 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -370.782920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.782920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.830858 (E_RNA) where: Base-Base interactions energy: -245.327 where: short stacking energy: -109.995 Base-Backbone interact. energy: -0.544 local terms energy: -124.959315 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -361.283687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.283687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.232637 (E_RNA) where: Base-Base interactions energy: -246.259 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.273 local terms energy: -115.700967 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -356.776723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.776723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.533675 (E_RNA) where: Base-Base interactions energy: -229.453 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.015 local terms energy: -128.065604 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -335.180351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.180351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.079281 (E_RNA) where: Base-Base interactions energy: -224.349 where: short stacking energy: -110.089 Base-Backbone interact. energy: -0.205 local terms energy: -111.525791 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -335.495866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.495866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.088181 (E_RNA) where: Base-Base interactions energy: -221.009 where: short stacking energy: -112.518 Base-Backbone interact. energy: 1.406 local terms energy: -116.484902 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -324.649596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.649596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.571539 (E_RNA) where: Base-Base interactions energy: -220.020 where: short stacking energy: -103.286 Base-Backbone interact. energy: -0.261 local terms energy: -105.290747 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -312.617285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.617285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.246112 (E_RNA) where: Base-Base interactions energy: -199.788 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.311 local terms energy: -115.146861 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -413.362655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.362655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.140802 (E_RNA) where: Base-Base interactions energy: -272.890 where: short stacking energy: -132.869 Base-Backbone interact. energy: -0.011 local terms energy: -141.239786 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -395.223416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.223416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.257274 (E_RNA) where: Base-Base interactions energy: -266.503 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.158 local terms energy: -128.596505 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -39.400 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: 307 Temperature: 1.000000 Total energy: -383.216312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.216312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.803735 (E_RNA) where: Base-Base interactions energy: -254.685 where: short stacking energy: -127.433 Base-Backbone interact. energy: 0.644 local terms energy: -129.763206 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -373.423832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.423832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.477329 (E_RNA) where: Base-Base interactions energy: -251.040 where: short stacking energy: -116.542 Base-Backbone interact. energy: -0.110 local terms energy: -122.327553 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -365.558493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.558493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.939258 (E_RNA) where: Base-Base interactions energy: -240.269 where: short stacking energy: -109.638 Base-Backbone interact. energy: -0.036 local terms energy: -125.634477 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -346.566319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.566319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.628061 (E_RNA) where: Base-Base interactions energy: -236.267 where: short stacking energy: -108.099 Base-Backbone interact. energy: -0.051 local terms energy: -111.310265 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 1.062 (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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -348.539506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.539506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.833819 (E_RNA) where: Base-Base interactions energy: -232.114 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.304 local terms energy: -116.415521 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -340.617964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.617964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.360278 (E_RNA) where: Base-Base interactions energy: -227.607 where: short stacking energy: -108.500 Base-Backbone interact. energy: -0.070 local terms energy: -114.682542 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -326.288731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.288731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.371819 (E_RNA) where: Base-Base interactions energy: -210.761 where: short stacking energy: -98.658 Base-Backbone interact. energy: 0.043 local terms energy: -116.653455 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 1.083 (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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -330.974095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.974095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.428880 (E_RNA) where: Base-Base interactions energy: -223.616 where: short stacking energy: -103.880 Base-Backbone interact. energy: -0.010 local terms energy: -108.802344 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -392.673704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.673704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.922017 (E_RNA) where: Base-Base interactions energy: -260.694 where: short stacking energy: -126.786 Base-Backbone interact. energy: -0.709 local terms energy: -131.518871 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -31.013 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -384.843698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.843698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.089191 (E_RNA) where: Base-Base interactions energy: -256.544 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.364 local terms energy: -128.180801 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -367.453816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.453816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.552464 (E_RNA) where: Base-Base interactions energy: -246.032 where: short stacking energy: -114.118 Base-Backbone interact. energy: -0.462 local terms energy: -121.058722 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -35.197 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -367.858951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.858951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.742430 (E_RNA) where: Base-Base interactions energy: -242.950 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.225 local terms energy: -126.567134 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -371.246871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.246871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.520212 (E_RNA) where: Base-Base interactions energy: -249.369 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.016 local terms energy: -124.135174 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -342.474092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.474092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871246 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -106.577 Base-Backbone interact. energy: -0.024 local terms energy: -118.800460 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -352.600319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.600319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.870574 (E_RNA) where: Base-Base interactions energy: -238.545 where: short stacking energy: -117.252 Base-Backbone interact. energy: 1.799 local terms energy: -117.124205 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -335.116806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.116806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.721100 (E_RNA) where: Base-Base interactions energy: -210.944 where: short stacking energy: -103.294 Base-Backbone interact. energy: -0.003 local terms energy: -124.773909 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -336.706111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.706111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.172746 (E_RNA) where: Base-Base interactions energy: -233.264 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.784 local terms energy: -103.124796 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -32.179 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: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -324.383040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.383040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.103737 (E_RNA) where: Base-Base interactions energy: -222.853 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.988 local terms energy: -105.263254 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 4.721 (S_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: 309 Temperature: 0.900000 Total energy: -400.253096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.253096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.623841 (E_RNA) where: Base-Base interactions energy: -267.954 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.010 local terms energy: -132.659635 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -36.726 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: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -390.577436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.577436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.943056 (E_RNA) where: Base-Base interactions energy: -261.123 where: short stacking energy: -122.412 Base-Backbone interact. energy: -0.377 local terms energy: -129.442568 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -35.774 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -377.581628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.581628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.484497 (E_RNA) where: Base-Base interactions energy: -248.558 where: short stacking energy: -115.195 Base-Backbone interact. energy: -0.081 local terms energy: -129.845511 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -378.129603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.129603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.233491 (E_RNA) where: Base-Base interactions energy: -254.501 where: short stacking energy: -129.055 Base-Backbone interact. energy: -0.186 local terms energy: -124.547151 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 1.104 (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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -366.933804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.933804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.382499 (E_RNA) where: Base-Base interactions energy: -248.305 where: short stacking energy: -122.696 Base-Backbone interact. energy: -0.002 local terms energy: -120.076036 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -355.973651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.973651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.385177 (E_RNA) where: Base-Base interactions energy: -235.865 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.135 local terms energy: -120.384814 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -339.526055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.526055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.179498 (E_RNA) where: Base-Base interactions energy: -222.777 where: short stacking energy: -107.890 Base-Backbone interact. energy: -0.392 local terms energy: -117.010759 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -334.428646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.428646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.003032 (E_RNA) where: Base-Base interactions energy: -232.831 where: short stacking energy: -107.277 Base-Backbone interact. energy: 0.997 local terms energy: -104.169616 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -315.796949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.796949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.914978 (E_RNA) where: Base-Base interactions energy: -212.175 where: short stacking energy: -104.358 Base-Backbone interact. energy: -1.156 local terms energy: -106.584164 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -335.926442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.926442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.496444 (E_RNA) where: Base-Base interactions energy: -228.652 where: short stacking energy: -110.000 Base-Backbone interact. energy: -0.326 local terms energy: -107.518538 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -398.546349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.546349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.723581 (E_RNA) where: Base-Base interactions energy: -268.630 where: short stacking energy: -126.679 Base-Backbone interact. energy: 0.817 local terms energy: -130.909872 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.724 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -383.705659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.705659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.077000 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -123.305 Base-Backbone interact. energy: -0.016 local terms energy: -121.880684 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -380.226310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.226310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.418727 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -130.896 Base-Backbone interact. energy: -1.576 local terms energy: -127.211087 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -36.547 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -362.609523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.609523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.838984 (E_RNA) where: Base-Base interactions energy: -246.113 where: short stacking energy: -111.048 Base-Backbone interact. energy: -0.067 local terms energy: -116.658058 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -364.688921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.688921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.408033 (E_RNA) where: Base-Base interactions energy: -246.655 where: short stacking energy: -122.297 Base-Backbone interact. energy: -0.066 local terms energy: -118.687341 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -36.226 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -353.328140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.328140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.852998 (E_RNA) where: Base-Base interactions energy: -243.029 where: short stacking energy: -120.976 Base-Backbone interact. energy: -0.053 local terms energy: -110.770611 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -354.992679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.992679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.938254 (E_RNA) where: Base-Base interactions energy: -231.592 where: short stacking energy: -113.341 Base-Backbone interact. energy: -0.010 local terms energy: -124.336672 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -33.712 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -359.695855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.695855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.338287 (E_RNA) where: Base-Base interactions energy: -241.998 where: short stacking energy: -118.185 Base-Backbone interact. energy: 1.327 local terms energy: -119.667490 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -333.780447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.780447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.091203 (E_RNA) where: Base-Base interactions energy: -229.287 where: short stacking energy: -105.817 Base-Backbone interact. energy: 0.494 local terms energy: -105.297712 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -313.956123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.956123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.673297 (E_RNA) where: Base-Base interactions energy: -211.877 where: short stacking energy: -93.569 Base-Backbone interact. energy: -0.322 local terms energy: -103.474257 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -394.624043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.624043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.788117 (E_RNA) where: Base-Base interactions energy: -258.953 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.010 local terms energy: -135.825456 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -384.240427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.240427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.091700 (E_RNA) where: Base-Base interactions energy: -265.857 where: short stacking energy: -132.970 Base-Backbone interact. energy: -0.042 local terms energy: -119.193056 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -371.336868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.336868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.605916 (E_RNA) where: Base-Base interactions energy: -248.868 where: short stacking energy: -111.779 Base-Backbone interact. energy: -0.722 local terms energy: -122.015856 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -30.662 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -382.492585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.492585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.856770 (E_RNA) where: Base-Base interactions energy: -250.493 where: short stacking energy: -127.543 Base-Backbone interact. energy: 0.716 local terms energy: -134.079705 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -368.402793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.402793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.210501 (E_RNA) where: Base-Base interactions energy: -238.742 where: short stacking energy: -115.986 Base-Backbone interact. energy: -1.931 local terms energy: -128.537303 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -350.559074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.559074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.254230 (E_RNA) where: Base-Base interactions energy: -238.231 where: short stacking energy: -114.435 Base-Backbone interact. energy: -0.828 local terms energy: -113.195264 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -345.186285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.186285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.419042 (E_RNA) where: Base-Base interactions energy: -228.531 where: short stacking energy: -113.071 Base-Backbone interact. energy: -0.504 local terms energy: -117.384120 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -337.267189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.267189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.639796 (E_RNA) where: Base-Base interactions energy: -236.181 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.277 local terms energy: -102.181676 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 1.373 (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: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -323.011107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.011107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.723499 (E_RNA) where: Base-Base interactions energy: -221.048 where: short stacking energy: -104.800 Base-Backbone interact. energy: -0.416 local terms energy: -102.259420 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -306.400920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.400920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.725408 (E_RNA) where: Base-Base interactions energy: -207.822 where: short stacking energy: -96.903 Base-Backbone interact. energy: -0.100 local terms energy: -98.803128 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -395.393196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.393196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.735449 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -133.507 Base-Backbone interact. energy: 2.001 local terms energy: -136.450355 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -388.586890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.586890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.149886 (E_RNA) where: Base-Base interactions energy: -265.754 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.008 local terms energy: -123.387537 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -40.160 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: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -383.248700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.248700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.466873 (E_RNA) where: Base-Base interactions energy: -264.866 where: short stacking energy: -132.251 Base-Backbone interact. energy: 0.036 local terms energy: -118.636395 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -371.027192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.027192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.545485 (E_RNA) where: Base-Base interactions energy: -243.371 where: short stacking energy: -121.912 Base-Backbone interact. energy: -0.075 local terms energy: -129.100087 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 1.518 (S_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: 312 Temperature: 1.100000 Total energy: -365.977883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.977883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.713586 (E_RNA) where: Base-Base interactions energy: -246.872 where: short stacking energy: -114.692 Base-Backbone interact. energy: -0.037 local terms energy: -119.804665 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -342.861095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.861095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.576459 (E_RNA) where: Base-Base interactions energy: -227.396 where: short stacking energy: -102.497 Base-Backbone interact. energy: -0.005 local terms energy: -116.175898 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -350.370646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.370646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.578181 (E_RNA) where: Base-Base interactions energy: -240.061 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.001 local terms energy: -110.516422 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -335.914369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.914369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.038813 (E_RNA) where: Base-Base interactions energy: -241.187 where: short stacking energy: -106.798 Base-Backbone interact. energy: 2.882 local terms energy: -97.733896 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -32.136 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -335.887487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.887487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.683432 (E_RNA) where: Base-Base interactions energy: -224.202 where: short stacking energy: -106.602 Base-Backbone interact. energy: -0.790 local terms energy: -113.691051 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -300.542872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.542872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.488132 (E_RNA) where: Base-Base interactions energy: -206.627 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.040 local terms energy: -96.821263 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. 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: -404.323596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.323596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.519852 (E_RNA) where: Base-Base interactions energy: -267.172 where: short stacking energy: -133.429 Base-Backbone interact. energy: -1.079 local terms energy: -138.268150 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -394.544154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.544154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.613453 (E_RNA) where: Base-Base interactions energy: -262.105 where: short stacking energy: -133.625 Base-Backbone interact. energy: -2.109 local terms energy: -131.399565 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -384.898426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.898426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.693701 (E_RNA) where: Base-Base interactions energy: -248.190 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.035 local terms energy: -137.469069 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -366.252632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.252632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.399965 (E_RNA) where: Base-Base interactions energy: -245.902 where: short stacking energy: -124.578 Base-Backbone interact. energy: -0.247 local terms energy: -121.251358 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -363.862703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.862703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.741755 (E_RNA) where: Base-Base interactions energy: -245.793 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.105 local terms energy: -118.843867 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -349.410614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.410614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.191342 (E_RNA) where: Base-Base interactions energy: -237.014 where: short stacking energy: -111.423 Base-Backbone interact. energy: -0.056 local terms energy: -113.120650 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -349.512418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.512418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.617661 (E_RNA) where: Base-Base interactions energy: -221.265 where: short stacking energy: -114.794 Base-Backbone interact. energy: 0.017 local terms energy: -129.369808 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -336.521915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.521915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.929477 (E_RNA) where: Base-Base interactions energy: -222.934 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.221 local terms energy: -114.774882 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -328.820772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.820772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.551425 (E_RNA) where: Base-Base interactions energy: -227.596 where: short stacking energy: -99.647 Base-Backbone interact. energy: -0.999 local terms energy: -100.956173 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -28.953 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -313.384839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.384839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.809257 (E_RNA) where: Base-Base interactions energy: -204.521 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.022 local terms energy: -111.266307 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -394.602002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.602002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.026751 (E_RNA) where: Base-Base interactions energy: -261.361 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.050 local terms energy: -133.614812 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -379.613008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.613008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.719310 (E_RNA) where: Base-Base interactions energy: -250.837 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.862 local terms energy: -128.020797 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -370.082901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.656018 (E_RNA) where: Base-Base interactions energy: -248.041 where: short stacking energy: -122.808 Base-Backbone interact. energy: -0.456 local terms energy: -122.159480 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -355.964516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.964516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.335139 (E_RNA) where: Base-Base interactions energy: -243.301 where: short stacking energy: -121.321 Base-Backbone interact. energy: -0.779 local terms energy: -112.255019 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -33.563 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -354.046627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.046627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.334375 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -108.240 Base-Backbone interact. energy: -0.023 local terms energy: -119.811194 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -359.640179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.640179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.945086 (E_RNA) where: Base-Base interactions energy: -239.611 where: short stacking energy: -110.036 Base-Backbone interact. energy: 2.042 local terms energy: -122.375557 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -36.575 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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -347.117332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.117332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.590746 (E_RNA) where: Base-Base interactions energy: -218.297 where: short stacking energy: -96.721 Base-Backbone interact. energy: -0.364 local terms energy: -128.930282 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -336.692505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.692505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.822420 (E_RNA) where: Base-Base interactions energy: -226.726 where: short stacking energy: -106.710 Base-Backbone interact. energy: 0.644 local terms energy: -111.739558 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 1.130 (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: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -347.552716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.552716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.014260 (E_RNA) where: Base-Base interactions energy: -237.681 where: short stacking energy: -120.581 Base-Backbone interact. energy: -0.493 local terms energy: -110.840662 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 1.462 (S_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: 314 Temperature: 1.350000 Total energy: -308.679704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.679704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.445208 (E_RNA) where: Base-Base interactions energy: -217.938 where: short stacking energy: -107.904 Base-Backbone interact. energy: -0.064 local terms energy: -92.443047 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -397.373700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.373700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.294856 (E_RNA) where: Base-Base interactions energy: -263.782 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.023 local terms energy: -134.489978 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -396.754047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.754047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.888120 (E_RNA) where: Base-Base interactions energy: -272.623 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.721 local terms energy: -123.544235 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -375.579119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.579119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.867199 (E_RNA) where: Base-Base interactions energy: -248.933 where: short stacking energy: -127.554 Base-Backbone interact. energy: -1.431 local terms energy: -126.502686 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -367.845401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.845401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.136190 (E_RNA) where: Base-Base interactions energy: -253.699 where: short stacking energy: -124.458 Base-Backbone interact. energy: -0.229 local terms energy: -115.208508 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -359.299370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.299370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.234562 (E_RNA) where: Base-Base interactions energy: -232.062 where: short stacking energy: -111.331 Base-Backbone interact. energy: 1.173 local terms energy: -131.345887 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 2.935 (S_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: 315 Temperature: 1.150000 Total energy: -359.059861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.059861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.152271 (E_RNA) where: Base-Base interactions energy: -240.164 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.386 local terms energy: -118.601867 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -344.448982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.448982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.673315 (E_RNA) where: Base-Base interactions energy: -224.909 where: short stacking energy: -111.761 Base-Backbone interact. energy: -0.594 local terms energy: -120.170359 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -341.465476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.465476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.015485 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -101.151 Base-Backbone interact. energy: 0.745 local terms energy: -113.396512 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -30.248 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -327.608255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.608255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.335620 (E_RNA) where: Base-Base interactions energy: -215.525 where: short stacking energy: -109.442 Base-Backbone interact. energy: -0.126 local terms energy: -113.684848 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 1.727 (S_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: 315 Temperature: 1.350000 Total energy: -313.965784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.965784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.646037 (E_RNA) where: Base-Base interactions energy: -226.283 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.618 local terms energy: -88.745043 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -394.570397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.570397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.740711 (E_RNA) where: Base-Base interactions energy: -263.347 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.413 local terms energy: -130.980886 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -384.281706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.281706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.991424 (E_RNA) where: Base-Base interactions energy: -253.492 where: short stacking energy: -121.945 Base-Backbone interact. energy: -0.156 local terms energy: -131.344127 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -387.272735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.272735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.387005 (E_RNA) where: Base-Base interactions energy: -255.464 where: short stacking energy: -133.880 Base-Backbone interact. energy: 0.019 local terms energy: -132.942576 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -379.999349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.999349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.278429 (E_RNA) where: Base-Base interactions energy: -254.446 where: short stacking energy: -118.024 Base-Backbone interact. energy: -0.638 local terms energy: -125.194177 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -365.800335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.800335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.596419 (E_RNA) where: Base-Base interactions energy: -242.705 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.469 local terms energy: -126.422454 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -333.371487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.371487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.255873 (E_RNA) where: Base-Base interactions energy: -226.999 where: short stacking energy: -113.302 Base-Backbone interact. energy: -0.289 local terms energy: -107.968261 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -347.978584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.978584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.405753 (E_RNA) where: Base-Base interactions energy: -239.325 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.174 local terms energy: -108.906644 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -36.179 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -349.722789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.722789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.121963 (E_RNA) where: Base-Base interactions energy: -235.686 where: short stacking energy: -113.570 Base-Backbone interact. energy: 0.137 local terms energy: -114.572396 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -317.676912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.676912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.445678 (E_RNA) where: Base-Base interactions energy: -211.960 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.044 local terms energy: -106.441130 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -309.339851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.339851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.818097 (E_RNA) where: Base-Base interactions energy: -203.539 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.214 local terms energy: -108.064998 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -396.019496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.019496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.091228 (E_RNA) where: Base-Base interactions energy: -270.295 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.247 local terms energy: -125.548790 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -41.058 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -396.411579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.411579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.008551 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -133.248 Base-Backbone interact. energy: -0.300 local terms energy: -141.682170 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -394.254818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.254818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.741308 (E_RNA) where: Base-Base interactions energy: -254.228 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.024 local terms energy: -141.488904 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 1.486 (S_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: 317 Temperature: 1.050000 Total energy: -384.264715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.264715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.516489 (E_RNA) where: Base-Base interactions energy: -259.452 where: short stacking energy: -134.040 Base-Backbone interact. energy: -1.218 local terms energy: -124.846828 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.252 (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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -361.725184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.725184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.249761 (E_RNA) where: Base-Base interactions energy: -239.513 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.003 local terms energy: -123.733831 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -356.971358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.971358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.565037 (E_RNA) where: Base-Base interactions energy: -245.518 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.350 local terms energy: -111.696350 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -32.043 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -342.618523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.618523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.886757 (E_RNA) where: Base-Base interactions energy: -237.715 where: short stacking energy: -112.913 Base-Backbone interact. energy: -0.234 local terms energy: -105.937687 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -343.946854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.946854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.008215 (E_RNA) where: Base-Base interactions energy: -219.688 where: short stacking energy: -111.273 Base-Backbone interact. energy: 1.630 local terms energy: -126.950288 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -324.441989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.441989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.876752 (E_RNA) where: Base-Base interactions energy: -209.010 where: short stacking energy: -99.167 Base-Backbone interact. energy: -0.602 local terms energy: -116.264545 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -284.273204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.273204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.707858 (E_RNA) where: Base-Base interactions energy: -183.286 where: short stacking energy: -94.874 Base-Backbone interact. energy: -0.439 local terms energy: -104.983181 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 4.435 (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: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -399.907423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.907423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.993110 (E_RNA) where: Base-Base interactions energy: -267.569 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.770 local terms energy: -132.653592 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 1.086 (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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -394.159560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.159560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.238187 (E_RNA) where: Base-Base interactions energy: -256.490 where: short stacking energy: -122.901 Base-Backbone interact. energy: -0.211 local terms energy: -137.537975 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -382.094306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.094306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.013830 (E_RNA) where: Base-Base interactions energy: -261.511 where: short stacking energy: -128.066 Base-Backbone interact. energy: -0.001 local terms energy: -121.501475 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -362.427376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.427376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.711618 (E_RNA) where: Base-Base interactions energy: -243.071 where: short stacking energy: -113.480 Base-Backbone interact. energy: 0.028 local terms energy: -119.668580 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -34.379 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -368.539344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.539344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.152973 (E_RNA) where: Base-Base interactions energy: -244.866 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.055 local terms energy: -124.231754 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -360.527261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.527261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.128528 (E_RNA) where: Base-Base interactions energy: -242.058 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.291 local terms energy: -118.779071 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -35.423 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -349.576888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.576888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.763060 (E_RNA) where: Base-Base interactions energy: -243.167 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.052 local terms energy: -109.544199 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -338.915032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.915032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.016264 (E_RNA) where: Base-Base interactions energy: -224.983 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.000 local terms energy: -115.032915 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -252.368952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.368952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.957788 (E_RNA) where: Base-Base interactions energy: -163.683 where: short stacking energy: -83.854 Base-Backbone interact. energy: -0.643 local terms energy: -94.632279 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -347.000333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.000333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.319233 (E_RNA) where: Base-Base interactions energy: -227.380 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.659 local terms energy: -121.280470 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -398.790720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.790720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.278765 (E_RNA) where: Base-Base interactions energy: -263.076 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.245 local terms energy: -135.957778 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -37.498 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -395.735256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.735256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.751936 (E_RNA) where: Base-Base interactions energy: -270.500 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.533 local terms energy: -124.718728 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -379.348899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.348899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.453323 (E_RNA) where: Base-Base interactions energy: -255.837 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.526 local terms energy: -123.089438 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -34.470 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -370.100659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.100659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.637011 (E_RNA) where: Base-Base interactions energy: -249.159 where: short stacking energy: -125.543 Base-Backbone interact. energy: 0.833 local terms energy: -122.310593 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -38.250 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -366.047696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.047696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.254727 (E_RNA) where: Base-Base interactions energy: -246.909 where: short stacking energy: -122.307 Base-Backbone interact. energy: -0.098 local terms energy: -120.247160 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -361.894652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.894652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.257009 (E_RNA) where: Base-Base interactions energy: -236.822 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.099 local terms energy: -125.336103 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -339.360165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.360165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.857708 (E_RNA) where: Base-Base interactions energy: -227.976 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.447 local terms energy: -111.435321 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -355.774025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.774025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.742212 (E_RNA) where: Base-Base interactions energy: -240.618 where: short stacking energy: -119.894 Base-Backbone interact. energy: -1.724 local terms energy: -115.399951 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.968 (S_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: 319 Temperature: 1.300000 Total energy: -319.283390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.283390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.011929 (E_RNA) where: Base-Base interactions energy: -213.722 where: short stacking energy: -102.022 Base-Backbone interact. energy: 0.862 local terms energy: -107.151762 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -321.281929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.281929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.839256 (E_RNA) where: Base-Base interactions energy: -213.683 where: short stacking energy: -102.948 Base-Backbone interact. energy: -0.033 local terms energy: -110.123661 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -382.326661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.326661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.735750 (E_RNA) where: Base-Base interactions energy: -250.594 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.364 local terms energy: -131.777228 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -393.705379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.705379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.443817 (E_RNA) where: Base-Base interactions energy: -262.108 where: short stacking energy: -136.160 Base-Backbone interact. energy: -1.056 local terms energy: -132.279398 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.738 (S_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: 320 Temperature: 1.000000 Total energy: -379.439177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.439177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.945748 (E_RNA) where: Base-Base interactions energy: -248.115 where: short stacking energy: -122.809 Base-Backbone interact. energy: -0.303 local terms energy: -131.528201 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -367.843692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.843692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.656610 (E_RNA) where: Base-Base interactions energy: -243.913 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.078 local terms energy: -124.666246 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -360.601868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.601868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.070544 (E_RNA) where: Base-Base interactions energy: -240.386 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.018 local terms energy: -121.666478 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -360.987021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.987021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.322874 (E_RNA) where: Base-Base interactions energy: -243.624 where: short stacking energy: -114.717 Base-Backbone interact. energy: -0.678 local terms energy: -117.020505 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -31.662 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -355.429075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.429075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.568903 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.418 local terms energy: -116.403405 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -364.823014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.823014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.912079 (E_RNA) where: Base-Base interactions energy: -247.891 where: short stacking energy: -122.413 Base-Backbone interact. energy: -0.286 local terms energy: -117.735024 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -338.656097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.656097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.075392 (E_RNA) where: Base-Base interactions energy: -221.886 where: short stacking energy: -109.130 Base-Backbone interact. energy: -0.046 local terms energy: -118.143742 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -311.889954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.889954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.941382 (E_RNA) where: Base-Base interactions energy: -216.030 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.315 local terms energy: -96.596497 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -399.229655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.229655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.556129 (E_RNA) where: Base-Base interactions energy: -264.024 where: short stacking energy: -130.467 Base-Backbone interact. energy: 0.456 local terms energy: -135.988553 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -391.221366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.221366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.946998 (E_RNA) where: Base-Base interactions energy: -251.734 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.020 local terms energy: -140.193497 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -372.065450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.065450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.267690 (E_RNA) where: Base-Base interactions energy: -250.911 where: short stacking energy: -119.536 Base-Backbone interact. energy: -0.582 local terms energy: -120.774794 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -378.729828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.729828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818775 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -120.809 Base-Backbone interact. energy: -0.103 local terms energy: -125.624084 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -370.558455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.558455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.832231 (E_RNA) where: Base-Base interactions energy: -252.977 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.420 local terms energy: -118.435589 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -351.945905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.945905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.963884 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -117.678 Base-Backbone interact. energy: -2.048 local terms energy: -123.173387 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -355.641704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.641704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.108315 (E_RNA) where: Base-Base interactions energy: -244.657 where: short stacking energy: -121.914 Base-Backbone interact. energy: -0.482 local terms energy: -110.969565 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -36.879 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: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -341.755525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.755525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.708069 (E_RNA) where: Base-Base interactions energy: -234.826 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.066 local terms energy: -107.816756 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -32.436 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -340.260795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.260795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.741283 (E_RNA) where: Base-Base interactions energy: -232.168 where: short stacking energy: -112.016 Base-Backbone interact. energy: -0.679 local terms energy: -107.894592 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -33.120 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -324.697652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.697652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.148158 (E_RNA) where: Base-Base interactions energy: -214.118 where: short stacking energy: -98.014 Base-Backbone interact. energy: -0.107 local terms energy: -112.922739 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -397.396800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.396800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.441914 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -123.562 Base-Backbone interact. energy: -0.069 local terms energy: -133.951991 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -387.109552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.109552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.264976 (E_RNA) where: Base-Base interactions energy: -257.805 where: short stacking energy: -130.482 Base-Backbone interact. energy: -1.533 local terms energy: -128.926822 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 1.155 (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: 322 Temperature: 1.000000 Total energy: -379.808287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.808287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.041279 (E_RNA) where: Base-Base interactions energy: -255.008 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.077 local terms energy: -124.955594 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -37.685 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -362.600802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.600802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.871557 (E_RNA) where: Base-Base interactions energy: -240.011 where: short stacking energy: -118.578 Base-Backbone interact. energy: -1.408 local terms energy: -121.451957 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -374.774652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.774652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.408766 (E_RNA) where: Base-Base interactions energy: -250.940 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.007 local terms energy: -124.462072 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -38.054 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -352.508224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.508224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.988045 (E_RNA) where: Base-Base interactions energy: -236.537 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.029 local terms energy: -117.422291 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 1.480 (S_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: 322 Temperature: 1.200000 Total energy: -353.575424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.575424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.643635 (E_RNA) where: Base-Base interactions energy: -235.031 where: short stacking energy: -120.370 Base-Backbone interact. energy: -0.015 local terms energy: -120.598218 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -349.401633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.401633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.822615 (E_RNA) where: Base-Base interactions energy: -234.684 where: short stacking energy: -114.976 Base-Backbone interact. energy: 0.322 local terms energy: -117.460654 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -326.502927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.502927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.417259 (E_RNA) where: Base-Base interactions energy: -223.443 where: short stacking energy: -116.742 Base-Backbone interact. energy: -1.105 local terms energy: -107.869667 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -335.752057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.752057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.859900 (E_RNA) where: Base-Base interactions energy: -231.518 where: short stacking energy: -113.439 Base-Backbone interact. energy: -0.517 local terms energy: -103.824041 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -34.797 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: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -395.035282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.035282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.323434 (E_RNA) where: Base-Base interactions energy: -271.502 where: short stacking energy: -128.306 Base-Backbone interact. energy: -0.010 local terms energy: -123.810916 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -383.721961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.721961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.107385 (E_RNA) where: Base-Base interactions energy: -257.342 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.034 local terms energy: -126.731399 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -36.130 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: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -378.338414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.338414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.317422 (E_RNA) where: Base-Base interactions energy: -250.520 where: short stacking energy: -125.958 Base-Backbone interact. energy: -0.075 local terms energy: -128.722249 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -375.544610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.971589 (E_RNA) where: Base-Base interactions energy: -254.272 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.170 local terms energy: -121.529574 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -33.973 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: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -359.310864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.310864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.877909 (E_RNA) where: Base-Base interactions energy: -241.510 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.111 local terms energy: -119.256074 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -350.690077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.690077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.679092 (E_RNA) where: Base-Base interactions energy: -230.942 where: short stacking energy: -114.838 Base-Backbone interact. energy: -0.097 local terms energy: -121.639698 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 1.989 (S_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: 323 Temperature: 1.200000 Total energy: -343.473678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.473678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.863281 (E_RNA) where: Base-Base interactions energy: -226.918 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.562 local terms energy: -117.384077 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -337.274073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.274073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.745681 (E_RNA) where: Base-Base interactions energy: -227.590 where: short stacking energy: -100.200 Base-Backbone interact. energy: -0.003 local terms energy: -110.152864 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -341.033728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.033728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.834393 (E_RNA) where: Base-Base interactions energy: -224.968 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.830 local terms energy: -116.036807 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.801 (S_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: 323 Temperature: 1.350000 Total energy: -336.485890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.485890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.545421 (E_RNA) where: Base-Base interactions energy: -233.267 where: short stacking energy: -110.426 Base-Backbone interact. energy: -0.048 local terms energy: -104.230228 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 1.060 (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: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -390.979581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.979581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.188034 (E_RNA) where: Base-Base interactions energy: -265.135 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.536 local terms energy: -125.517342 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -395.781895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.781895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.225158 (E_RNA) where: Base-Base interactions energy: -269.004 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.832 local terms energy: -126.388433 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -378.183152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.183152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.204760 (E_RNA) where: Base-Base interactions energy: -247.106 where: short stacking energy: -120.295 Base-Backbone interact. energy: -0.425 local terms energy: -130.673733 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -38.541 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: 324 Temperature: 1.050000 Total energy: -386.525593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.525593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.672536 (E_RNA) where: Base-Base interactions energy: -254.433 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.010 local terms energy: -132.229744 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -37.447 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -375.359536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.359536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.050731 (E_RNA) where: Base-Base interactions energy: -247.015 where: short stacking energy: -111.985 Base-Backbone interact. energy: 1.449 local terms energy: -130.484351 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -359.410367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.410367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.927848 (E_RNA) where: Base-Base interactions energy: -234.464 where: short stacking energy: -109.986 Base-Backbone interact. energy: -0.022 local terms energy: -126.441831 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 1.517 (S_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: 324 Temperature: 1.200000 Total energy: -355.104209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.104209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.695682 (E_RNA) where: Base-Base interactions energy: -236.431 where: short stacking energy: -110.986 Base-Backbone interact. energy: -0.004 local terms energy: -120.260846 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. 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: -352.151675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.151675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.811270 (E_RNA) where: Base-Base interactions energy: -240.957 where: short stacking energy: -116.033 Base-Backbone interact. energy: -0.026 local terms energy: -111.828270 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -35.258 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -337.644011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.644011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.171827 (E_RNA) where: Base-Base interactions energy: -227.267 where: short stacking energy: -114.721 Base-Backbone interact. energy: -0.322 local terms energy: -111.582956 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 1.528 (S_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: 324 Temperature: 1.350000 Total energy: -349.989796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.989796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.717022 (E_RNA) where: Base-Base interactions energy: -232.018 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.246 local terms energy: -118.453789 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -397.113611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.113611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.417235 (E_RNA) where: Base-Base interactions energy: -260.094 where: short stacking energy: -135.382 Base-Backbone interact. energy: -2.494 local terms energy: -135.829787 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -391.277491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.277491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.828878 (E_RNA) where: Base-Base interactions energy: -258.022 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.373 local terms energy: -134.433680 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -390.039872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.039872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.291744 (E_RNA) where: Base-Base interactions energy: -260.798 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.304 local terms energy: -129.189220 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -370.926787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.926787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.189500 (E_RNA) where: Base-Base interactions energy: -242.829 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.425 local terms energy: -127.935641 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -382.512754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.512754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126765 (E_RNA) where: Base-Base interactions energy: -255.382 where: short stacking energy: -125.004 Base-Backbone interact. energy: -0.473 local terms energy: -127.272103 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -350.005203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.005203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.976926 (E_RNA) where: Base-Base interactions energy: -236.517 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.002 local terms energy: -114.457057 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -347.950947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.950947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.126192 (E_RNA) where: Base-Base interactions energy: -231.389 where: short stacking energy: -109.716 Base-Backbone interact. energy: -0.891 local terms energy: -115.846204 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -31.181 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: 325 Temperature: 1.250000 Total energy: -335.259608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.259608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.037567 (E_RNA) where: Base-Base interactions energy: -228.763 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.062 local terms energy: -107.212790 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -336.870023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.870023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.856029 (E_RNA) where: Base-Base interactions energy: -222.101 where: short stacking energy: -107.203 Base-Backbone interact. energy: 0.614 local terms energy: -116.369646 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.986 (S_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: 325 Temperature: 1.350000 Total energy: -296.822632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.822632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.026784 (E_RNA) where: Base-Base interactions energy: -198.515 where: short stacking energy: -99.987 Base-Backbone interact. energy: -0.752 local terms energy: -98.759704 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -399.759989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.759989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.826212 (E_RNA) where: Base-Base interactions energy: -268.512 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.395 local terms energy: -130.918680 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -40.457 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: 326 Temperature: 0.950000 Total energy: -390.506679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.506679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.233750 (E_RNA) where: Base-Base interactions energy: -266.076 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.025 local terms energy: -125.132882 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -377.578503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.578503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.064584 (E_RNA) where: Base-Base interactions energy: -245.989 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.237 local terms energy: -132.838956 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. 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: -363.239605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.239605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.573481 (E_RNA) where: Base-Base interactions energy: -248.404 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.137 local terms energy: -115.032961 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -31.528 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: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -353.032396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.032396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.074774 (E_RNA) where: Base-Base interactions energy: -236.974 where: short stacking energy: -123.328 Base-Backbone interact. energy: 0.873 local terms energy: -118.974054 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 2.042 (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: 326 Temperature: 1.150000 Total energy: -354.709113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.709113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.276308 (E_RNA) where: Base-Base interactions energy: -244.432 where: short stacking energy: -120.006 Base-Backbone interact. energy: -0.791 local terms energy: -110.052644 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -349.728067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.728067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.534623 (E_RNA) where: Base-Base interactions energy: -227.683 where: short stacking energy: -108.866 Base-Backbone interact. energy: -0.633 local terms energy: -122.218695 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -339.207551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.207551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.181122 (E_RNA) where: Base-Base interactions energy: -228.500 where: short stacking energy: -110.461 Base-Backbone interact. energy: -0.308 local terms energy: -111.372742 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.974 (S_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: 326 Temperature: 1.300000 Total energy: -318.476132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.476132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.898929 (E_RNA) where: Base-Base interactions energy: -215.233 where: short stacking energy: -96.464 Base-Backbone interact. energy: 0.392 local terms energy: -108.058256 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -308.632691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.632691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.954932 (E_RNA) where: Base-Base interactions energy: -206.728 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.052 local terms energy: -102.175241 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -396.390625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.390625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.559470 (E_RNA) where: Base-Base interactions energy: -265.911 where: short stacking energy: -129.157 Base-Backbone interact. energy: -0.231 local terms energy: -130.417738 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -391.847211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.847211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.768720 (E_RNA) where: Base-Base interactions energy: -255.182 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.148 local terms energy: -137.439230 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -382.925616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.925616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.489148 (E_RNA) where: Base-Base interactions energy: -252.725 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.238 local terms energy: -130.525854 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -377.737917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.737917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.653786 (E_RNA) where: Base-Base interactions energy: -249.373 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.143 local terms energy: -129.137978 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -357.945727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.945727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.555235 (E_RNA) where: Base-Base interactions energy: -240.069 where: short stacking energy: -115.471 Base-Backbone interact. energy: -0.041 local terms energy: -118.445377 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -35.856 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: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -354.410050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.410050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.241727 (E_RNA) where: Base-Base interactions energy: -234.991 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.518 local terms energy: -120.731904 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 1.832 (S_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: 327 Temperature: 1.200000 Total energy: -349.180246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.180246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.284284 (E_RNA) where: Base-Base interactions energy: -237.546 where: short stacking energy: -116.401 Base-Backbone interact. energy: 0.157 local terms energy: -112.895087 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -339.885928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.885928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.199269 (E_RNA) where: Base-Base interactions energy: -217.232 where: short stacking energy: -98.039 Base-Backbone interact. energy: -0.244 local terms energy: -123.723689 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -321.726477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.726477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.024988 (E_RNA) where: Base-Base interactions energy: -214.973 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.911 local terms energy: -108.140917 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -338.659466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.659466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.538981 (E_RNA) where: Base-Base interactions energy: -232.429 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.002 local terms energy: -108.107551 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 1.880 (S_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: 328 Temperature: 0.900000 Total energy: -393.010728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.010728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.878797 (E_RNA) where: Base-Base interactions energy: -264.289 where: short stacking energy: -132.408 Base-Backbone interact. energy: -1.842 local terms energy: -127.747915 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -389.897040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.897040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.596269 (E_RNA) where: Base-Base interactions energy: -262.727 where: short stacking energy: -124.404 Base-Backbone interact. energy: -0.290 local terms energy: -127.578843 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -382.700280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.700280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.235676 (E_RNA) where: Base-Base interactions energy: -251.632 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.448 local terms energy: -131.155547 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -370.898439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.898439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.329707 (E_RNA) where: Base-Base interactions energy: -246.428 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.579 local terms energy: -124.322791 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -370.283062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.283062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.632703 (E_RNA) where: Base-Base interactions energy: -242.544 where: short stacking energy: -121.626 Base-Backbone interact. energy: -0.183 local terms energy: -128.906077 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -370.998570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.998570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.685358 (E_RNA) where: Base-Base interactions energy: -242.380 where: short stacking energy: -123.590 Base-Backbone interact. energy: -0.170 local terms energy: -129.135644 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -345.533361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.533361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.454869 (E_RNA) where: Base-Base interactions energy: -231.342 where: short stacking energy: -107.041 Base-Backbone interact. energy: -0.229 local terms energy: -114.883665 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -357.547002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.547002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.395802 (E_RNA) where: Base-Base interactions energy: -247.336 where: short stacking energy: -121.451 Base-Backbone interact. energy: -0.997 local terms energy: -111.063172 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -317.238577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.238577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.548172 (E_RNA) where: Base-Base interactions energy: -207.670 where: short stacking energy: -110.006 Base-Backbone interact. energy: -0.110 local terms energy: -113.767729 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -315.906543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.906543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.382379 (E_RNA) where: Base-Base interactions energy: -210.343 where: short stacking energy: -96.696 Base-Backbone interact. energy: -0.141 local terms energy: -106.898996 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -398.889527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.889527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.389816 (E_RNA) where: Base-Base interactions energy: -262.010 where: short stacking energy: -133.356 Base-Backbone interact. energy: -1.660 local terms energy: -135.719360 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -382.106773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.106773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.490924 (E_RNA) where: Base-Base interactions energy: -252.308 where: short stacking energy: -129.227 Base-Backbone interact. energy: -1.475 local terms energy: -128.707770 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -368.878305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.878305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.139997 (E_RNA) where: Base-Base interactions energy: -246.290 where: short stacking energy: -115.280 Base-Backbone interact. energy: -0.628 local terms energy: -122.222649 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -385.304954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.304954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.447143 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -120.072 Base-Backbone interact. energy: -0.001 local terms energy: -132.170398 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -363.408455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.408455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702728 (E_RNA) where: Base-Base interactions energy: -248.753 where: short stacking energy: -115.513 Base-Backbone interact. energy: -1.298 local terms energy: -113.651330 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -367.175251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.498197 (E_RNA) where: Base-Base interactions energy: -248.259 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.852 local terms energy: -118.387225 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -360.373657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.373657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.790126 (E_RNA) where: Base-Base interactions energy: -238.478 where: short stacking energy: -124.775 Base-Backbone interact. energy: -0.729 local terms energy: -122.583347 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 1.416 (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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -339.185216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.185216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.904660 (E_RNA) where: Base-Base interactions energy: -231.145 where: short stacking energy: -117.079 Base-Backbone interact. energy: -0.002 local terms energy: -110.757057 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -306.605624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.605624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.429739 (E_RNA) where: Base-Base interactions energy: -201.270 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.422 local terms energy: -105.737783 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -348.331722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.331722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.738136 (E_RNA) where: Base-Base interactions energy: -234.539 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.530 local terms energy: -113.669655 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -36.510 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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -389.751186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.751186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.703490 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -128.255 Base-Backbone interact. energy: -1.882 local terms energy: -129.237038 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -382.573944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.573944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.033648 (E_RNA) where: Base-Base interactions energy: -251.019 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.078 local terms energy: -131.935969 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -37.960 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: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -385.325302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.325302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.354385 (E_RNA) where: Base-Base interactions energy: -254.366 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.004 local terms energy: -132.984272 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -36.916 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: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -367.968541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.968541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.066716 (E_RNA) where: Base-Base interactions energy: -247.609 where: short stacking energy: -121.502 Base-Backbone interact. energy: -1.510 local terms energy: -119.948437 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -349.485774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.485774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.946874 (E_RNA) where: Base-Base interactions energy: -227.480 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.228 local terms energy: -122.238598 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -35.577 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: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -350.447815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.447815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.057520 (E_RNA) where: Base-Base interactions energy: -235.421 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.035 local terms energy: -116.601927 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 1.610 (S_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: 330 Temperature: 1.200000 Total energy: -340.218446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.218446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.160376 (E_RNA) where: Base-Base interactions energy: -225.506 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.002 local terms energy: -117.651769 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -329.694417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.694417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.318898 (E_RNA) where: Base-Base interactions energy: -221.103 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.263 local terms energy: -108.952227 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -29.502 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: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -312.960245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.960245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.874944 (E_RNA) where: Base-Base interactions energy: -204.958 where: short stacking energy: -94.977 Base-Backbone interact. energy: -0.034 local terms energy: -108.882749 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -330.699611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.699611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.349224 (E_RNA) where: Base-Base interactions energy: -216.688 where: short stacking energy: -112.125 Base-Backbone interact. energy: -0.197 local terms energy: -115.463984 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 1.650 (S_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: 331 Temperature: 0.900000 Total energy: -402.375184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.375184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.733872 (E_RNA) where: Base-Base interactions energy: -263.810 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.174 local terms energy: -139.749968 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -386.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.402826 (E_RNA) where: Base-Base interactions energy: -258.293 where: short stacking energy: -126.329 Base-Backbone interact. energy: -0.022 local terms energy: -129.087847 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -377.109091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.109091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.963851 (E_RNA) where: Base-Base interactions energy: -250.973 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.035 local terms energy: -126.955450 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -370.471796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.471796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.944982 (E_RNA) where: Base-Base interactions energy: -252.734 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.104 local terms energy: -118.107235 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -35.253 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -368.353084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.353084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.118185 (E_RNA) where: Base-Base interactions energy: -256.817 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.008 local terms energy: -112.293519 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -356.226956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.226956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.927118 (E_RNA) where: Base-Base interactions energy: -238.262 where: short stacking energy: -113.509 Base-Backbone interact. energy: -0.455 local terms energy: -119.210308 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 1.700 (S_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: 331 Temperature: 1.200000 Total energy: -356.250654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.250654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.266877 (E_RNA) where: Base-Base interactions energy: -240.868 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.009 local terms energy: -117.389763 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 2.016 (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: 331 Temperature: 1.250000 Total energy: -337.466844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.466844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.093664 (E_RNA) where: Base-Base interactions energy: -233.954 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.040 local terms energy: -104.099635 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -328.237563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.237563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.493215 (E_RNA) where: Base-Base interactions energy: -219.841 where: short stacking energy: -110.432 Base-Backbone interact. energy: -0.052 local terms energy: -109.600111 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -307.179399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.179399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.989897 (E_RNA) where: Base-Base interactions energy: -211.551 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.348 local terms energy: -96.090718 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -30.553 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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -399.181052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.181052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.553697 (E_RNA) where: Base-Base interactions energy: -265.995 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.548 local terms energy: -134.011564 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 1.373 (S_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: 332 Temperature: 0.950000 Total energy: -392.260219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.260219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.581071 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -125.908 Base-Backbone interact. energy: -0.402 local terms energy: -134.252341 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -373.070059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.070059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.886537 (E_RNA) where: Base-Base interactions energy: -257.344 where: short stacking energy: -119.409 Base-Backbone interact. energy: -0.044 local terms energy: -116.498473 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -372.437073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.437073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.529456 (E_RNA) where: Base-Base interactions energy: -255.910 where: short stacking energy: -124.127 Base-Backbone interact. energy: -1.910 local terms energy: -115.709831 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 1.092 (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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -362.175893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.175893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.372394 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -109.676 Base-Backbone interact. energy: -0.002 local terms energy: -133.012482 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -35.861 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: 332 Temperature: 1.150000 Total energy: -350.305914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.305914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.303951 (E_RNA) where: Base-Base interactions energy: -236.395 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.407 local terms energy: -114.501603 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -352.657387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.657387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.913502 (E_RNA) where: Base-Base interactions energy: -236.448 where: short stacking energy: -117.480 Base-Backbone interact. energy: -0.429 local terms energy: -118.037081 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -340.644848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.644848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.376531 (E_RNA) where: Base-Base interactions energy: -232.006 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.059 local terms energy: -110.311078 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -329.777166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.777166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.085660 (E_RNA) where: Base-Base interactions energy: -230.972 where: short stacking energy: -112.409 Base-Backbone interact. energy: -0.036 local terms energy: -99.077140 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -33.643 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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -320.207607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.207607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.717479 (E_RNA) where: Base-Base interactions energy: -214.736 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.634 local terms energy: -107.348395 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -32.370 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -399.033379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.033379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.924197 (E_RNA) where: Base-Base interactions energy: -262.380 where: short stacking energy: -127.372 Base-Backbone interact. energy: 0.410 local terms energy: -137.954468 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -385.055250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.055250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.923530 (E_RNA) where: Base-Base interactions energy: -268.518 where: short stacking energy: -127.318 Base-Backbone interact. energy: 0.281 local terms energy: -117.686823 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.868 (S_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: 333 Temperature: 1.000000 Total energy: -378.987280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.987280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314565 (E_RNA) where: Base-Base interactions energy: -254.521 where: short stacking energy: -116.977 Base-Backbone interact. energy: -0.062 local terms energy: -124.730982 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -369.932385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.932385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.806556 (E_RNA) where: Base-Base interactions energy: -245.056 where: short stacking energy: -115.646 Base-Backbone interact. energy: -1.117 local terms energy: -124.633229 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -356.459436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.459436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.740602 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -117.850 Base-Backbone interact. energy: -0.362 local terms energy: -115.905677 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -352.016407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.016407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.014423 (E_RNA) where: Base-Base interactions energy: -239.006 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.023 local terms energy: -113.984622 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -349.202026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.202026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.673660 (E_RNA) where: Base-Base interactions energy: -235.521 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.244 local terms energy: -113.908755 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -352.001176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.001176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.978060 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.040 local terms energy: -116.037601 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -326.829682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.829682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.196902 (E_RNA) where: Base-Base interactions energy: -218.363 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.314 local terms energy: -109.519110 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 1.367 (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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -325.026057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.026057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.781464 (E_RNA) where: Base-Base interactions energy: -208.386 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.306 local terms energy: -118.089428 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 1.755 (S_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: 334 Temperature: 0.900000 Total energy: -386.160849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.160849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.860543 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -117.582 Base-Backbone interact. energy: -0.148 local terms energy: -140.002358 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -387.685194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.685194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.228987 (E_RNA) where: Base-Base interactions energy: -254.133 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.061 local terms energy: -134.034710 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -387.479761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.479761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.242707 (E_RNA) where: Base-Base interactions energy: -252.659 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.043 local terms energy: -135.540837 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -374.772106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.772106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.937771 (E_RNA) where: Base-Base interactions energy: -246.130 where: short stacking energy: -130.752 Base-Backbone interact. energy: -1.136 local terms energy: -128.672025 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -356.729576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.729576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.161623 (E_RNA) where: Base-Base interactions energy: -237.001 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.580 local terms energy: -120.580291 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 1.432 (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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -357.352397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.352397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.276194 (E_RNA) where: Base-Base interactions energy: -238.433 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.051 local terms energy: -119.792448 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.924 (S_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: 334 Temperature: 1.200000 Total energy: -341.148261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.148261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.039721 (E_RNA) where: Base-Base interactions energy: -230.756 where: short stacking energy: -108.997 Base-Backbone interact. energy: -0.006 local terms energy: -113.278036 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 2.891 (S_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: 334 Temperature: 1.250000 Total energy: -327.889130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.889130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.353962 (E_RNA) where: Base-Base interactions energy: -218.933 where: short stacking energy: -100.972 Base-Backbone interact. energy: -0.173 local terms energy: -109.248241 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -319.825139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.825139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.862637 (E_RNA) where: Base-Base interactions energy: -232.366 where: short stacking energy: -112.054 Base-Backbone interact. energy: -1.112 local terms energy: -87.384369 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -317.252993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.252993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.203695 (E_RNA) where: Base-Base interactions energy: -210.297 where: short stacking energy: -110.999 Base-Backbone interact. energy: -0.308 local terms energy: -112.598934 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -391.483732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.483732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.304836 (E_RNA) where: Base-Base interactions energy: -265.193 where: short stacking energy: -134.789 Base-Backbone interact. energy: -0.549 local terms energy: -126.562667 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.821 (S_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: 335 Temperature: 0.950000 Total energy: -400.753646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.753646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.033723 (E_RNA) where: Base-Base interactions energy: -266.879 where: short stacking energy: -124.865 Base-Backbone interact. energy: -1.021 local terms energy: -133.133305 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -390.341825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.341825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.876326 (E_RNA) where: Base-Base interactions energy: -258.912 where: short stacking energy: -122.136 Base-Backbone interact. energy: -0.364 local terms energy: -131.599940 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -375.922789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.922789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.090856 (E_RNA) where: Base-Base interactions energy: -264.540 where: short stacking energy: -119.310 Base-Backbone interact. energy: -1.370 local terms energy: -110.180929 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -31.698 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -364.971353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.971353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.849709 (E_RNA) where: Base-Base interactions energy: -242.384 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.667 local terms energy: -122.798807 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -35.193 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: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -369.079422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.079422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.708186 (E_RNA) where: Base-Base interactions energy: -256.936 where: short stacking energy: -121.180 Base-Backbone interact. energy: -0.734 local terms energy: -112.038808 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -355.160692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.160692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.809090 (E_RNA) where: Base-Base interactions energy: -240.392 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.161 local terms energy: -115.256163 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -338.325676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.325676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.474309 (E_RNA) where: Base-Base interactions energy: -229.210 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.325 local terms energy: -110.939455 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 2.149 (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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -307.615091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.615091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.890821 (E_RNA) where: Base-Base interactions energy: -203.683 where: short stacking energy: -93.998 Base-Backbone interact. energy: 1.729 local terms energy: -105.937276 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -300.780673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.780673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.855750 (E_RNA) where: Base-Base interactions energy: -198.950 where: short stacking energy: -91.271 Base-Backbone interact. energy: -0.376 local terms energy: -103.529857 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -390.974832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.974832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701976 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.457 local terms energy: -125.527282 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -392.148869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.148869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.482485 (E_RNA) where: Base-Base interactions energy: -259.904 where: short stacking energy: -133.836 Base-Backbone interact. energy: -0.303 local terms energy: -133.275550 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 1.334 (S_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: 336 Temperature: 1.000000 Total energy: -369.916102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.916102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.237333 (E_RNA) where: Base-Base interactions energy: -249.389 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.144 local terms energy: -120.703901 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -383.594634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.594634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.202575 (E_RNA) where: Base-Base interactions energy: -252.602 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.851 local terms energy: -131.749938 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 1.608 (S_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: 336 Temperature: 1.100000 Total energy: -362.125312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.125312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.022878 (E_RNA) where: Base-Base interactions energy: -236.708 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.625 local terms energy: -125.689649 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -350.559898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.559898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.040147 (E_RNA) where: Base-Base interactions energy: -236.672 where: short stacking energy: -110.923 Base-Backbone interact. energy: -0.143 local terms energy: -114.226032 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -28.683 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: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -336.448725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.448725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.949028 (E_RNA) where: Base-Base interactions energy: -229.892 where: short stacking energy: -109.668 Base-Backbone interact. energy: -0.006 local terms energy: -107.050551 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -326.164065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.164065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.500209 (E_RNA) where: Base-Base interactions energy: -214.193 where: short stacking energy: -98.902 Base-Backbone interact. energy: -0.644 local terms energy: -111.663577 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -328.418310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.418310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.184644 (E_RNA) where: Base-Base interactions energy: -226.426 where: short stacking energy: -108.199 Base-Backbone interact. energy: -0.186 local terms energy: -104.572166 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -307.826960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.826960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.450824 (E_RNA) where: Base-Base interactions energy: -211.550 where: short stacking energy: -99.685 Base-Backbone interact. energy: 0.098 local terms energy: -97.998859 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 1.624 (S_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: 337 Temperature: 0.900000 Total energy: -402.315673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.315673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.020388 (E_RNA) where: Base-Base interactions energy: -265.706 where: short stacking energy: -128.996 Base-Backbone interact. energy: -1.178 local terms energy: -136.135912 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -393.481117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.481117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.746853 (E_RNA) where: Base-Base interactions energy: -266.872 where: short stacking energy: -140.442 Base-Backbone interact. energy: -1.742 local terms energy: -126.132069 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -377.393694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.393694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.305348 (E_RNA) where: Base-Base interactions energy: -253.822 where: short stacking energy: -127.848 Base-Backbone interact. energy: 0.248 local terms energy: -125.731480 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -367.225916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.225916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.555796 (E_RNA) where: Base-Base interactions energy: -245.963 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.045 local terms energy: -121.548646 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -34.451 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -374.038503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.038503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.110502 (E_RNA) where: Base-Base interactions energy: -246.889 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.262 local terms energy: -127.959307 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -350.710976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.710976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.751273 (E_RNA) where: Base-Base interactions energy: -236.036 where: short stacking energy: -106.732 Base-Backbone interact. energy: -0.509 local terms energy: -118.206222 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 4.040 (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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -337.393831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.559555 (E_RNA) where: Base-Base interactions energy: -220.630 where: short stacking energy: -101.909 Base-Backbone interact. energy: -0.007 local terms energy: -117.922837 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 1.166 (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: 337 Temperature: 1.250000 Total energy: -338.583231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.583231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.098048 (E_RNA) where: Base-Base interactions energy: -229.661 where: short stacking energy: -112.330 Base-Backbone interact. energy: 0.046 local terms energy: -109.483350 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -323.643887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.643887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.037731 (E_RNA) where: Base-Base interactions energy: -221.256 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.878 local terms energy: -102.903674 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -317.548810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.548810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.817335 (E_RNA) where: Base-Base interactions energy: -223.940 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.311 local terms energy: -95.565806 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -392.490577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.525864 (E_RNA) where: Base-Base interactions energy: -263.663 where: short stacking energy: -130.034 Base-Backbone interact. energy: -0.248 local terms energy: -129.614340 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 1.035 (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: 338 Temperature: 0.950000 Total energy: -387.119550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.119550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.262552 (E_RNA) where: Base-Base interactions energy: -259.603 where: short stacking energy: -120.804 Base-Backbone interact. energy: -0.151 local terms energy: -127.508034 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -379.823126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.823126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.830594 (E_RNA) where: Base-Base interactions energy: -253.255 where: short stacking energy: -126.287 Base-Backbone interact. energy: -0.077 local terms energy: -127.498915 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -367.331281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.331281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.489054 (E_RNA) where: Base-Base interactions energy: -242.558 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.935 local terms energy: -124.996018 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 1.158 (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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -368.033344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.033344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.959895 (E_RNA) where: Base-Base interactions energy: -251.511 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.218 local terms energy: -117.231185 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -346.550833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.550833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.994040 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -107.538 Base-Backbone interact. energy: -0.424 local terms energy: -114.777617 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -355.007583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.007583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.161567 (E_RNA) where: Base-Base interactions energy: -233.799 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.611 local terms energy: -120.752128 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -32.479 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: 338 Temperature: 1.250000 Total energy: -332.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.048015 (E_RNA) where: Base-Base interactions energy: -225.828 where: short stacking energy: -104.110 Base-Backbone interact. energy: -0.969 local terms energy: -108.251351 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -342.032785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.032785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.285380 (E_RNA) where: Base-Base interactions energy: -232.444 where: short stacking energy: -104.209 Base-Backbone interact. energy: -0.002 local terms energy: -109.839445 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -313.438986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.438986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.860449 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -108.142 Base-Backbone interact. energy: 1.356 local terms energy: -109.624593 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 1.421 (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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -389.452517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.452517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.166571 (E_RNA) where: Base-Base interactions energy: -267.839 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.012 local terms energy: -122.315908 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -35.323 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -385.146694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.146694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.417119 (E_RNA) where: Base-Base interactions energy: -255.983 where: short stacking energy: -126.466 Base-Backbone interact. energy: -0.323 local terms energy: -131.111581 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -376.715883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.715883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.149488 (E_RNA) where: Base-Base interactions energy: -252.911 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.224 local terms energy: -124.014723 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -371.989473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.989473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.727823 (E_RNA) where: Base-Base interactions energy: -249.903 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.354 local terms energy: -122.470524 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.322 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -362.243719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.243719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.151520 (E_RNA) where: Base-Base interactions energy: -234.240 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.440 local terms energy: -128.472087 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -358.032780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.032780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.057376 (E_RNA) where: Base-Base interactions energy: -243.591 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.062 local terms energy: -115.405269 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 1.025 (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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -345.422387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.422387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.893035 (E_RNA) where: Base-Base interactions energy: -229.670 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.489 local terms energy: -115.733431 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -34.044 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: 339 Temperature: 1.250000 Total energy: -311.834820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.834820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.035214 (E_RNA) where: Base-Base interactions energy: -217.388 where: short stacking energy: -91.957 Base-Backbone interact. energy: 0.327 local terms energy: -94.974313 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -27.250 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -349.497026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.497026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.417993 (E_RNA) where: Base-Base interactions energy: -245.783 where: short stacking energy: -114.973 Base-Backbone interact. energy: -0.466 local terms energy: -104.168694 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -321.171370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.171370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.895683 (E_RNA) where: Base-Base interactions energy: -214.219 where: short stacking energy: -105.053 Base-Backbone interact. energy: -0.124 local terms energy: -107.552046 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -394.861276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.861276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.517136 (E_RNA) where: Base-Base interactions energy: -266.005 where: short stacking energy: -132.797 Base-Backbone interact. energy: 0.287 local terms energy: -129.799596 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -37.591 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: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -380.104294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.104294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.344759 (E_RNA) where: Base-Base interactions energy: -255.289 where: short stacking energy: -127.052 Base-Backbone interact. energy: -0.024 local terms energy: -126.031681 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -374.405263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.405263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.897407 (E_RNA) where: Base-Base interactions energy: -250.102 where: short stacking energy: -124.109 Base-Backbone interact. energy: -0.158 local terms energy: -124.637304 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -369.560668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.560668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.501319 (E_RNA) where: Base-Base interactions energy: -245.063 where: short stacking energy: -127.365 Base-Backbone interact. energy: -0.966 local terms energy: -124.472904 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -367.838802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.838802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.545437 (E_RNA) where: Base-Base interactions energy: -250.905 where: short stacking energy: -131.119 Base-Backbone interact. energy: 0.121 local terms energy: -117.761570 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -357.313854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.313854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.450401 (E_RNA) where: Base-Base interactions energy: -230.672 where: short stacking energy: -117.201 Base-Backbone interact. energy: -0.006 local terms energy: -126.772304 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -333.170844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.170844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.322110 (E_RNA) where: Base-Base interactions energy: -228.312 where: short stacking energy: -100.849 Base-Backbone interact. energy: 0.173 local terms energy: -106.183087 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -322.525600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.525600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.936331 (E_RNA) where: Base-Base interactions energy: -212.963 where: short stacking energy: -99.209 Base-Backbone interact. energy: -0.777 local terms energy: -110.195960 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -327.829751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.829751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.494052 (E_RNA) where: Base-Base interactions energy: -214.332 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.698 local terms energy: -113.464433 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -323.692251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.692251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.610924 (E_RNA) where: Base-Base interactions energy: -219.210 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.037 local terms energy: -105.363679 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -402.547110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.547110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.724469 (E_RNA) where: Base-Base interactions energy: -268.268 where: short stacking energy: -132.480 Base-Backbone interact. energy: -0.486 local terms energy: -133.970093 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -392.622481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.622481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.863451 (E_RNA) where: Base-Base interactions energy: -266.372 where: short stacking energy: -133.797 Base-Backbone interact. energy: -0.766 local terms energy: -125.725466 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -373.451742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.451742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.833722 (E_RNA) where: Base-Base interactions energy: -249.225 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.074 local terms energy: -124.535179 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -379.726268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.726268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.477408 (E_RNA) where: Base-Base interactions energy: -254.941 where: short stacking energy: -125.733 Base-Backbone interact. energy: -0.048 local terms energy: -126.488351 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -369.084454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.084454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.800066 (E_RNA) where: Base-Base interactions energy: -248.757 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.142 local terms energy: -120.901018 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -362.954534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.954534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.789080 (E_RNA) where: Base-Base interactions energy: -243.001 where: short stacking energy: -118.353 Base-Backbone interact. energy: -0.094 local terms energy: -120.693151 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -350.796694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.796694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.054641 (E_RNA) where: Base-Base interactions energy: -245.183 where: short stacking energy: -118.317 Base-Backbone interact. energy: -0.183 local terms energy: -105.688638 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -32.862 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: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -353.801111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.801111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.407308 (E_RNA) where: Base-Base interactions energy: -235.493 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.299 local terms energy: -118.615280 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -347.309522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.309522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.663298 (E_RNA) where: Base-Base interactions energy: -235.905 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.270 local terms energy: -113.487844 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -315.078800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.078800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.640733 (E_RNA) where: Base-Base interactions energy: -220.109 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.863 local terms energy: -94.668956 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -398.989960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.124533 (E_RNA) where: Base-Base interactions energy: -263.182 where: short stacking energy: -134.222 Base-Backbone interact. energy: -0.019 local terms energy: -135.922665 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -387.872545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.872545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.883514 (E_RNA) where: Base-Base interactions energy: -264.344 where: short stacking energy: -124.055 Base-Backbone interact. energy: -0.347 local terms energy: -124.192733 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 1.011 (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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -385.992776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.992776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.766920 (E_RNA) where: Base-Base interactions energy: -251.840 where: short stacking energy: -128.755 Base-Backbone interact. energy: -0.289 local terms energy: -135.637907 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -373.808731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.808731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.204894 (E_RNA) where: Base-Base interactions energy: -242.675 where: short stacking energy: -116.088 Base-Backbone interact. energy: -1.196 local terms energy: -130.334184 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -379.009664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.009664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.476516 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -124.963 Base-Backbone interact. energy: -0.143 local terms energy: -129.505318 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 1.467 (S_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: 342 Temperature: 1.150000 Total energy: -365.407744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.407744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.990503 (E_RNA) where: Base-Base interactions energy: -252.136 where: short stacking energy: -118.960 Base-Backbone interact. energy: 0.043 local terms energy: -113.897973 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -34.455 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -352.149052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.149052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.457459 (E_RNA) where: Base-Base interactions energy: -239.086 where: short stacking energy: -106.450 Base-Backbone interact. energy: -0.158 local terms energy: -113.213600 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -32.811 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -346.345592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.345592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.202852 (E_RNA) where: Base-Base interactions energy: -240.392 where: short stacking energy: -121.913 Base-Backbone interact. energy: -0.741 local terms energy: -106.069790 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -37.235 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: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -329.729386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.729386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.027518 (E_RNA) where: Base-Base interactions energy: -224.144 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.072 local terms energy: -105.811291 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -312.113201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.113201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.016429 (E_RNA) where: Base-Base interactions energy: -214.272 where: short stacking energy: -105.884 Base-Backbone interact. energy: -1.509 local terms energy: -98.235978 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 1.903 (S_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: 343 Temperature: 0.900000 Total energy: -393.837461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.837461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.852528 (E_RNA) where: Base-Base interactions energy: -259.846 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.021 local terms energy: -134.985592 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 1.015 (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: 343 Temperature: 0.950000 Total energy: -394.906776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.906776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.048182 (E_RNA) where: Base-Base interactions energy: -258.791 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.013 local terms energy: -137.243761 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 1.141 (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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -382.006239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.006239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.888947 (E_RNA) where: Base-Base interactions energy: -249.738 where: short stacking energy: -122.081 Base-Backbone interact. energy: -0.280 local terms energy: -132.871178 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -374.038893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.038893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.435351 (E_RNA) where: Base-Base interactions energy: -246.019 where: short stacking energy: -126.755 Base-Backbone interact. energy: -0.003 local terms energy: -130.413117 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -380.191747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.191747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.068570 (E_RNA) where: Base-Base interactions energy: -249.786 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.426 local terms energy: -130.857106 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.877 (S_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: 343 Temperature: 1.150000 Total energy: -352.745737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.745737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.743585 (E_RNA) where: Base-Base interactions energy: -236.511 where: short stacking energy: -119.577 Base-Backbone interact. energy: 0.308 local terms energy: -117.540719 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -356.886493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.886493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.989156 (E_RNA) where: Base-Base interactions energy: -227.467 where: short stacking energy: -107.866 Base-Backbone interact. energy: -0.003 local terms energy: -130.519009 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 1.103 (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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -348.879335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.879335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.907524 (E_RNA) where: Base-Base interactions energy: -232.612 where: short stacking energy: -102.619 Base-Backbone interact. energy: -0.763 local terms energy: -116.532858 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -336.127913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.127913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.434994 (E_RNA) where: Base-Base interactions energy: -230.289 where: short stacking energy: -100.995 Base-Backbone interact. energy: -0.282 local terms energy: -105.863485 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -28.732 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: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -317.711163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.711163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.953433 (E_RNA) where: Base-Base interactions energy: -203.034 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.566 local terms energy: -116.353436 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -393.740162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.740162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.018021 (E_RNA) where: Base-Base interactions energy: -260.120 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.122 local terms energy: -133.775437 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -396.818701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.818701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.566015 (E_RNA) where: Base-Base interactions energy: -266.953 where: short stacking energy: -132.801 Base-Backbone interact. energy: -0.024 local terms energy: -130.589039 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.296 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -390.140419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.140419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.982634 (E_RNA) where: Base-Base interactions energy: -258.392 where: short stacking energy: -132.265 Base-Backbone interact. energy: -1.621 local terms energy: -130.968937 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -370.911379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.911379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745472 (E_RNA) where: Base-Base interactions energy: -243.323 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.209 local terms energy: -128.213776 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -370.917502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.917502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.735542 (E_RNA) where: Base-Base interactions energy: -249.504 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.315 local terms energy: -121.916210 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -359.531982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.531982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.292794 (E_RNA) where: Base-Base interactions energy: -249.290 where: short stacking energy: -111.456 Base-Backbone interact. energy: -0.141 local terms energy: -110.860954 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -34.010 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -350.498962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.498962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.703964 (E_RNA) where: Base-Base interactions energy: -236.732 where: short stacking energy: -99.589 Base-Backbone interact. energy: -0.438 local terms energy: -113.533589 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -31.055 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: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -334.026833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.026833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.873834 (E_RNA) where: Base-Base interactions energy: -226.497 where: short stacking energy: -120.701 Base-Backbone interact. energy: -1.447 local terms energy: -106.930503 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -36.218 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -322.571333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.571333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.787318 (E_RNA) where: Base-Base interactions energy: -206.852 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.083 local terms energy: -115.852789 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -31.519 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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -340.303086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.303086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.762250 (E_RNA) where: Base-Base interactions energy: -221.765 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.552 local terms energy: -120.444967 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -399.562747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.562747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.338597 (E_RNA) where: Base-Base interactions energy: -264.984 where: short stacking energy: -137.118 Base-Backbone interact. energy: -1.769 local terms energy: -133.585835 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -395.712748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.712748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.638324 (E_RNA) where: Base-Base interactions energy: -273.479 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.270 local terms energy: -122.889421 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -380.770516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.770516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.322821 (E_RNA) where: Base-Base interactions energy: -249.587 where: short stacking energy: -124.714 Base-Backbone interact. energy: -1.820 local terms energy: -129.915758 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -34.968 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -371.588342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.588342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.163548 (E_RNA) where: Base-Base interactions energy: -243.277 where: short stacking energy: -118.158 Base-Backbone interact. energy: -1.219 local terms energy: -128.667612 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 1.575 (S_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: 345 Temperature: 1.100000 Total energy: -368.070617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.070617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.198057 (E_RNA) where: Base-Base interactions energy: -249.883 where: short stacking energy: -118.216 Base-Backbone interact. energy: -0.112 local terms energy: -118.203377 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -34.641 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -359.563726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.563726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.560754 (E_RNA) where: Base-Base interactions energy: -239.836 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.677 local terms energy: -120.048542 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -342.155841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.155841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.899569 (E_RNA) where: Base-Base interactions energy: -235.696 where: short stacking energy: -112.457 Base-Backbone interact. energy: 0.573 local terms energy: -107.776589 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -34.046 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -340.995007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.063758 (E_RNA) where: Base-Base interactions energy: -231.796 where: short stacking energy: -104.227 Base-Backbone interact. energy: -0.290 local terms energy: -109.977302 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -339.665927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.665927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.101028 (E_RNA) where: Base-Base interactions energy: -220.836 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.006 local terms energy: -120.258845 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -308.236367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.236367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.045494 (E_RNA) where: Base-Base interactions energy: -208.652 where: short stacking energy: -93.136 Base-Backbone interact. energy: -0.483 local terms energy: -99.910868 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.809 (S_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: 346 Temperature: 0.900000 Total energy: -407.115439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.115439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.658358 (E_RNA) where: Base-Base interactions energy: -266.213 where: short stacking energy: -133.086 Base-Backbone interact. energy: -0.000 local terms energy: -141.445261 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -388.678734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.678734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.275826 (E_RNA) where: Base-Base interactions energy: -254.376 where: short stacking energy: -124.082 Base-Backbone interact. energy: -0.586 local terms energy: -135.313978 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -394.737240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.737240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.433996 (E_RNA) where: Base-Base interactions energy: -260.221 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.062 local terms energy: -135.150877 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -363.854367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.854367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.717562 (E_RNA) where: Base-Base interactions energy: -247.604 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.148 local terms energy: -116.965582 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -368.022672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.022672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.763734 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -112.257 Base-Backbone interact. energy: -0.254 local terms energy: -121.798611 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -362.436529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.436529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.193691 (E_RNA) where: Base-Base interactions energy: -240.993 where: short stacking energy: -114.033 Base-Backbone interact. energy: -0.192 local terms energy: -122.008928 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -349.854052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.854052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.108187 (E_RNA) where: Base-Base interactions energy: -247.978 where: short stacking energy: -107.785 Base-Backbone interact. energy: 3.010 local terms energy: -105.140717 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -343.584883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.584883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.097851 (E_RNA) where: Base-Base interactions energy: -233.501 where: short stacking energy: -105.192 Base-Backbone interact. energy: -0.633 local terms energy: -109.963866 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -348.348375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.348375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.882866 (E_RNA) where: Base-Base interactions energy: -242.721 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.757 local terms energy: -106.404295 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -344.873674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.873674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.636222 (E_RNA) where: Base-Base interactions energy: -226.164 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.057 local terms energy: -120.414593 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 1.763 (S_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: 347 Temperature: 0.900000 Total energy: -397.393899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.393899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.211853 (E_RNA) where: Base-Base interactions energy: -262.620 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.312 local terms energy: -135.279658 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -388.519550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.519550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.125568 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -128.842 Base-Backbone interact. energy: -0.723 local terms energy: -133.093751 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -382.449749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.449749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.569693 (E_RNA) where: Base-Base interactions energy: -246.824 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.552 local terms energy: -136.193602 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 1.120 (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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -371.001611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.001611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.779109 (E_RNA) where: Base-Base interactions energy: -245.929 where: short stacking energy: -122.218 Base-Backbone interact. energy: -0.312 local terms energy: -125.538456 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -379.161629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.161629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.593197 (E_RNA) where: Base-Base interactions energy: -252.020 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.374 local terms energy: -127.198696 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -38.691 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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -355.049190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.049190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.161273 (E_RNA) where: Base-Base interactions energy: -238.349 where: short stacking energy: -121.030 Base-Backbone interact. energy: 0.786 local terms energy: -118.598084 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 1.112 (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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -340.754870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.754870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.451230 (E_RNA) where: Base-Base interactions energy: -227.935 where: short stacking energy: -98.685 Base-Backbone interact. energy: -0.349 local terms energy: -113.167042 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -353.234074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.234074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.423558 (E_RNA) where: Base-Base interactions energy: -230.897 where: short stacking energy: -113.437 Base-Backbone interact. energy: 0.176 local terms energy: -124.702971 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -331.339572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.339572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.434737 (E_RNA) where: Base-Base interactions energy: -222.470 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.061 local terms energy: -109.903788 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -332.382506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.382506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.964318 (E_RNA) where: Base-Base interactions energy: -226.628 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.733 local terms energy: -105.603315 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -399.244100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.244100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.763992 (E_RNA) where: Base-Base interactions energy: -267.013 where: short stacking energy: -131.680 Base-Backbone interact. energy: -0.079 local terms energy: -132.672333 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -391.771397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.771397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.349275 (E_RNA) where: Base-Base interactions energy: -255.404 where: short stacking energy: -125.834 Base-Backbone interact. energy: -2.046 local terms energy: -134.899070 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -380.991196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.991196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.460773 (E_RNA) where: Base-Base interactions energy: -255.235 where: short stacking energy: -124.980 Base-Backbone interact. energy: -0.006 local terms energy: -126.219784 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -35.421 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -361.903956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.903956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.580139 (E_RNA) where: Base-Base interactions energy: -248.341 where: short stacking energy: -124.661 Base-Backbone interact. energy: 0.061 local terms energy: -115.300293 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 1.676 (S_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: 348 Temperature: 1.100000 Total energy: -377.962357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.962357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.593188 (E_RNA) where: Base-Base interactions energy: -255.977 where: short stacking energy: -127.930 Base-Backbone interact. energy: -1.615 local terms energy: -122.001299 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -361.037168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.037168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.084805 (E_RNA) where: Base-Base interactions energy: -251.360 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.003 local terms energy: -110.721626 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -355.832645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.832645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.118080 (E_RNA) where: Base-Base interactions energy: -241.182 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.154 local terms energy: -114.782285 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -330.031476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.031476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.827756 (E_RNA) where: Base-Base interactions energy: -220.769 where: short stacking energy: -107.308 Base-Backbone interact. energy: -0.066 local terms energy: -109.993409 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -11.268 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -330.536641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.536641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.838749 (E_RNA) where: Base-Base interactions energy: -211.477 where: short stacking energy: -95.109 Base-Backbone interact. energy: -0.507 local terms energy: -118.855123 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -323.192536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.192536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.587279 (E_RNA) where: Base-Base interactions energy: -222.856 where: short stacking energy: -102.108 Base-Backbone interact. energy: -0.348 local terms energy: -103.383770 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -398.736268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.736268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.854510 (E_RNA) where: Base-Base interactions energy: -270.692 where: short stacking energy: -136.145 Base-Backbone interact. energy: -0.579 local terms energy: -128.584361 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.118 (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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -385.718975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.718975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.184149 (E_RNA) where: Base-Base interactions energy: -253.905 where: short stacking energy: -124.327 Base-Backbone interact. energy: -0.814 local terms energy: -132.464858 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 1.465 (S_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: 349 Temperature: 1.000000 Total energy: -379.609261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.609261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.839547 (E_RNA) where: Base-Base interactions energy: -255.778 where: short stacking energy: -120.136 Base-Backbone interact. energy: -0.388 local terms energy: -123.674242 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -38.779 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -371.796404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.796404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.893071 (E_RNA) where: Base-Base interactions energy: -250.498 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.149 local terms energy: -122.246182 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 1.097 (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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -362.735976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.735976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.780841 (E_RNA) where: Base-Base interactions energy: -236.537 where: short stacking energy: -112.340 Base-Backbone interact. energy: -0.151 local terms energy: -127.092819 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 1.045 (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: 349 Temperature: 1.150000 Total energy: -375.312134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.312134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.760072 (E_RNA) where: Base-Base interactions energy: -254.172 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.014 local terms energy: -122.574441 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -350.600647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.600647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.932118 (E_RNA) where: Base-Base interactions energy: -233.379 where: short stacking energy: -110.466 Base-Backbone interact. energy: -0.449 local terms energy: -117.103954 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -354.328582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.328582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.073446 (E_RNA) where: Base-Base interactions energy: -231.160 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.309 local terms energy: -123.604289 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -345.247930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.247930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.947530 (E_RNA) where: Base-Base interactions energy: -226.930 where: short stacking energy: -109.905 Base-Backbone interact. energy: -0.295 local terms energy: -118.722626 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -319.500481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.500481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.581110 (E_RNA) where: Base-Base interactions energy: -220.650 where: short stacking energy: -109.286 Base-Backbone interact. energy: -1.308 local terms energy: -102.623537 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -396.673705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.673705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828139 (E_RNA) where: Base-Base interactions energy: -268.602 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.021 local terms energy: -128.204966 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -396.908622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.106661 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -137.215 Base-Backbone interact. energy: -2.541 local terms energy: -132.922601 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -376.516824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.516824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.631448 (E_RNA) where: Base-Base interactions energy: -252.275 where: short stacking energy: -121.832 Base-Backbone interact. energy: -2.744 local terms energy: -122.612460 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 1.115 (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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -374.563726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.563726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.310153 (E_RNA) where: Base-Base interactions energy: -248.755 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.004 local terms energy: -126.550660 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -367.380703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.380703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.519332 (E_RNA) where: Base-Base interactions energy: -248.656 where: short stacking energy: -119.049 Base-Backbone interact. energy: -0.042 local terms energy: -119.820714 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -351.028466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.028466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.924505 (E_RNA) where: Base-Base interactions energy: -238.774 where: short stacking energy: -120.448 Base-Backbone interact. energy: 0.571 local terms energy: -115.721193 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -337.773893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.773893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.874158 (E_RNA) where: Base-Base interactions energy: -230.801 where: short stacking energy: -109.084 Base-Backbone interact. energy: -1.484 local terms energy: -106.588979 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -342.981427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.981427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.417406 (E_RNA) where: Base-Base interactions energy: -237.292 where: short stacking energy: -112.055 Base-Backbone interact. energy: -2.255 local terms energy: -104.871026 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 1.436 (S_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: 350 Temperature: 1.300000 Total energy: -329.082718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.082718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.623304 (E_RNA) where: Base-Base interactions energy: -222.120 where: short stacking energy: -110.760 Base-Backbone interact. energy: -0.607 local terms energy: -106.896130 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -292.289830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.289830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.572189 (E_RNA) where: Base-Base interactions energy: -203.731 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.042 local terms energy: -99.799193 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 11.282 (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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -398.622280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.622280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.729454 (E_RNA) where: Base-Base interactions energy: -258.398 where: short stacking energy: -129.345 Base-Backbone interact. energy: -2.267 local terms energy: -139.063895 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 1.107 (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: 351 Temperature: 0.950000 Total energy: -383.287323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.287323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.333108 (E_RNA) where: Base-Base interactions energy: -254.652 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.195 local terms energy: -128.485798 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -376.208304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.208304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.651022 (E_RNA) where: Base-Base interactions energy: -250.392 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.336 local terms energy: -125.923188 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -371.024275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.024275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.827400 (E_RNA) where: Base-Base interactions energy: -243.735 where: short stacking energy: -129.200 Base-Backbone interact. energy: -0.005 local terms energy: -128.087385 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -367.910096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.910096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.942589 (E_RNA) where: Base-Base interactions energy: -245.288 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.246 local terms energy: -123.408065 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.032 (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: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -356.979350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.979350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.535193 (E_RNA) where: Base-Base interactions energy: -241.492 where: short stacking energy: -106.728 Base-Backbone interact. energy: -0.012 local terms energy: -116.030856 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -351.888387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.888387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.618184 (E_RNA) where: Base-Base interactions energy: -234.911 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.392 local terms energy: -118.315010 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -350.780121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.780121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.270554 (E_RNA) where: Base-Base interactions energy: -235.263 where: short stacking energy: -111.414 Base-Backbone interact. energy: -0.246 local terms energy: -115.762134 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -31.870 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -327.805462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.805462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.650102 (E_RNA) where: Base-Base interactions energy: -228.533 where: short stacking energy: -105.115 Base-Backbone interact. energy: -0.187 local terms energy: -99.930513 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -316.397253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.397253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.121519 (E_RNA) where: Base-Base interactions energy: -215.458 where: short stacking energy: -101.019 Base-Backbone interact. energy: -0.173 local terms energy: -105.491323 where: bonds (distance) C4'-P energy: -6.012 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -393.676522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.676522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.209701 (E_RNA) where: Base-Base interactions energy: -264.026 where: short stacking energy: -136.442 Base-Backbone interact. energy: -2.056 local terms energy: -128.128354 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -388.793715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.793715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.277033 (E_RNA) where: Base-Base interactions energy: -261.934 where: short stacking energy: -128.463 Base-Backbone interact. energy: 0.112 local terms energy: -128.455354 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -380.001736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.001736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.235473 (E_RNA) where: Base-Base interactions energy: -252.991 where: short stacking energy: -114.316 Base-Backbone interact. energy: -1.412 local terms energy: -125.832474 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -38.265 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: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -366.257554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.257554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.197405 (E_RNA) where: Base-Base interactions energy: -247.032 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.086 local terms energy: -120.078604 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.940 (S_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: 352 Temperature: 1.100000 Total energy: -359.290137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.290137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.670365 (E_RNA) where: Base-Base interactions energy: -247.860 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.087 local terms energy: -112.723789 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -343.169458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.169458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.136591 (E_RNA) where: Base-Base interactions energy: -238.094 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.007 local terms energy: -106.035516 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.967 (S_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: 352 Temperature: 1.200000 Total energy: -331.719926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.719926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.382860 (E_RNA) where: Base-Base interactions energy: -230.448 where: short stacking energy: -100.464 Base-Backbone interact. energy: -0.403 local terms energy: -101.532635 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -345.785775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.785775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.148669 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -115.414 Base-Backbone interact. energy: -0.894 local terms energy: -113.538377 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -340.663194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.663194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.954695 (E_RNA) where: Base-Base interactions energy: -234.645 where: short stacking energy: -108.334 Base-Backbone interact. energy: 0.509 local terms energy: -106.818206 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -338.170164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.170164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.550067 (E_RNA) where: Base-Base interactions energy: -220.799 where: short stacking energy: -108.612 Base-Backbone interact. energy: -0.761 local terms energy: -116.989537 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -401.184793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.184793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.302864 (E_RNA) where: Base-Base interactions energy: -263.323 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.283 local terms energy: -137.696839 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -39.367 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -388.806096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.806096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.226933 (E_RNA) where: Base-Base interactions energy: -259.420 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.243 local terms energy: -129.563807 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -38.809 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: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -384.223267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.223267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.746582 (E_RNA) where: Base-Base interactions energy: -267.052 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.278 local terms energy: -117.415888 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -377.593760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.593760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.944710 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -119.654 Base-Backbone interact. energy: -0.324 local terms energy: -123.602509 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -366.593377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.593377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.681807 (E_RNA) where: Base-Base interactions energy: -252.406 where: short stacking energy: -119.627 Base-Backbone interact. energy: -0.042 local terms energy: -115.233536 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -351.366726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.366726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.721174 (E_RNA) where: Base-Base interactions energy: -240.899 where: short stacking energy: -114.822 Base-Backbone interact. energy: -0.017 local terms energy: -110.804508 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -351.388887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.388887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.854920 (E_RNA) where: Base-Base interactions energy: -239.598 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.179 local terms energy: -112.078261 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -27.769 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: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -356.147245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.147245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.134547 (E_RNA) where: Base-Base interactions energy: -244.784 where: short stacking energy: -117.556 Base-Backbone interact. energy: -0.037 local terms energy: -113.313746 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -320.432567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.432567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.518962 (E_RNA) where: Base-Base interactions energy: -213.001 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.002 local terms energy: -109.515924 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 2.086 (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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -330.974232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.974232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.371599 (E_RNA) where: Base-Base interactions energy: -223.841 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.555 local terms energy: -107.975646 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -391.316311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.316311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.403603 (E_RNA) where: Base-Base interactions energy: -258.970 where: short stacking energy: -118.632 Base-Backbone interact. energy: -0.881 local terms energy: -131.553162 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -389.365056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.365056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.845462 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.008 local terms energy: -132.009010 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -35.700 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -385.335538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.335538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.646727 (E_RNA) where: Base-Base interactions energy: -258.825 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.290 local terms energy: -126.531445 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -375.971081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.971081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.437074 (E_RNA) where: Base-Base interactions energy: -239.768 where: short stacking energy: -120.954 Base-Backbone interact. energy: -3.030 local terms energy: -133.638932 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -364.840743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.840743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.147650 (E_RNA) where: Base-Base interactions energy: -240.092 where: short stacking energy: -117.205 Base-Backbone interact. energy: -0.097 local terms energy: -125.958239 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -356.031183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.031183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.734346 (E_RNA) where: Base-Base interactions energy: -232.431 where: short stacking energy: -109.367 Base-Backbone interact. energy: -0.094 local terms energy: -124.209406 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -344.822470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.822470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.892457 (E_RNA) where: Base-Base interactions energy: -229.120 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.489 local terms energy: -116.283735 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -338.434736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.434736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.846838 (E_RNA) where: Base-Base interactions energy: -227.932 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.155 local terms energy: -111.759872 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -344.243281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.243281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.995295 (E_RNA) where: Base-Base interactions energy: -235.200 where: short stacking energy: -121.652 Base-Backbone interact. energy: 0.257 local terms energy: -110.052401 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -321.594841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.594841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.200806 (E_RNA) where: Base-Base interactions energy: -218.703 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.019 local terms energy: -104.479392 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -402.100278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.100278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.308994 (E_RNA) where: Base-Base interactions energy: -265.857 where: short stacking energy: -128.258 Base-Backbone interact. energy: -0.532 local terms energy: -135.920358 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -389.893991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.893991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.012087 (E_RNA) where: Base-Base interactions energy: -263.262 where: short stacking energy: -132.752 Base-Backbone interact. energy: -1.366 local terms energy: -126.383908 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 1.118 (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: 355 Temperature: 1.000000 Total energy: -371.928835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.928835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.194026 (E_RNA) where: Base-Base interactions energy: -242.184 where: short stacking energy: -107.645 Base-Backbone interact. energy: -0.833 local terms energy: -129.177482 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -372.916600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.916600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.497105 (E_RNA) where: Base-Base interactions energy: -253.958 where: short stacking energy: -127.629 Base-Backbone interact. energy: 0.217 local terms energy: -120.756229 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 1.581 (S_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: 355 Temperature: 1.100000 Total energy: -363.779425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.779425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.670168 (E_RNA) where: Base-Base interactions energy: -244.199 where: short stacking energy: -124.311 Base-Backbone interact. energy: -0.028 local terms energy: -120.442797 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -356.575060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.575060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.824093 (E_RNA) where: Base-Base interactions energy: -233.779 where: short stacking energy: -116.378 Base-Backbone interact. energy: -0.053 local terms energy: -123.991441 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -351.994531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.994531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.413137 (E_RNA) where: Base-Base interactions energy: -227.033 where: short stacking energy: -113.910 Base-Backbone interact. energy: -0.227 local terms energy: -126.153691 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -330.219469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.219469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.217247 (E_RNA) where: Base-Base interactions energy: -225.895 where: short stacking energy: -104.698 Base-Backbone interact. energy: 0.211 local terms energy: -105.532657 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -330.280813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.280813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.322765 (E_RNA) where: Base-Base interactions energy: -227.047 where: short stacking energy: -105.203 Base-Backbone interact. energy: -0.453 local terms energy: -104.822357 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -319.351102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.351102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.284493 (E_RNA) where: Base-Base interactions energy: -212.541 where: short stacking energy: -101.296 Base-Backbone interact. energy: -0.651 local terms energy: -107.092634 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -389.271141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.271141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.976676 (E_RNA) where: Base-Base interactions energy: -260.882 where: short stacking energy: -133.937 Base-Backbone interact. energy: -1.266 local terms energy: -127.828571 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -390.137605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.137605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.895517 (E_RNA) where: Base-Base interactions energy: -256.751 where: short stacking energy: -118.934 Base-Backbone interact. energy: -0.024 local terms energy: -134.120970 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -370.694072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.694072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.856888 (E_RNA) where: Base-Base interactions energy: -243.372 where: short stacking energy: -120.160 Base-Backbone interact. energy: -2.389 local terms energy: -127.096152 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -379.411479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.411479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.931001 (E_RNA) where: Base-Base interactions energy: -258.207 where: short stacking energy: -128.670 Base-Backbone interact. energy: -0.041 local terms energy: -121.682420 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -376.602462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.602462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.635070 (E_RNA) where: Base-Base interactions energy: -251.006 where: short stacking energy: -124.492 Base-Backbone interact. energy: -1.254 local terms energy: -125.375693 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 1.033 (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: 356 Temperature: 1.150000 Total energy: -360.515266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.515266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.931491 (E_RNA) where: Base-Base interactions energy: -239.108 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.765 local terms energy: -122.058045 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -353.816415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.816415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.606124 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -116.962 Base-Backbone interact. energy: -1.467 local terms energy: -116.995199 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -344.984195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.984195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.397497 (E_RNA) where: Base-Base interactions energy: -233.883 where: short stacking energy: -103.473 Base-Backbone interact. energy: -0.252 local terms energy: -111.261927 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -30.654 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -323.148607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.148607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.496611 (E_RNA) where: Base-Base interactions energy: -211.907 where: short stacking energy: -95.313 Base-Backbone interact. energy: -0.436 local terms energy: -112.153637 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 1.348 (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: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -320.397586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.397586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.165044 (E_RNA) where: Base-Base interactions energy: -213.988 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.017 local terms energy: -108.160690 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -394.646464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.646464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.860714 (E_RNA) where: Base-Base interactions energy: -264.190 where: short stacking energy: -124.286 Base-Backbone interact. energy: -0.220 local terms energy: -130.450798 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -382.827793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.827793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.776498 (E_RNA) where: Base-Base interactions energy: -250.393 where: short stacking energy: -128.093 Base-Backbone interact. energy: -1.186 local terms energy: -132.196815 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -390.230213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.230213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298622 (E_RNA) where: Base-Base interactions energy: -255.923 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.500 local terms energy: -134.876129 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -370.860080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.860080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.212731 (E_RNA) where: Base-Base interactions energy: -247.391 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.281 local terms energy: -123.541013 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -357.069239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.069239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.381537 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.186 local terms energy: -115.700056 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -349.319674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.319674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.074616 (E_RNA) where: Base-Base interactions energy: -232.045 where: short stacking energy: -113.243 Base-Backbone interact. energy: -0.308 local terms energy: -117.722301 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.755 (S_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: 357 Temperature: 1.200000 Total energy: -364.710435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.710435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.511480 (E_RNA) where: Base-Base interactions energy: -252.055 where: short stacking energy: -121.843 Base-Backbone interact. energy: -0.000 local terms energy: -114.455632 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -339.237767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.237767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.165574 (E_RNA) where: Base-Base interactions energy: -222.801 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.830 local terms energy: -117.533982 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 1.928 (S_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: 357 Temperature: 1.300000 Total energy: -327.728330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.728330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.929791 (E_RNA) where: Base-Base interactions energy: -220.323 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.000 local terms energy: -109.606161 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 2.201 (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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -315.401839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.401839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.209373 (E_RNA) where: Base-Base interactions energy: -210.893 where: short stacking energy: -98.480 Base-Backbone interact. energy: -0.016 local terms energy: -105.301009 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -400.292959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.292959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.152496 (E_RNA) where: Base-Base interactions energy: -261.388 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.666 local terms energy: -139.098207 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -396.738716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.738716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.473058 (E_RNA) where: Base-Base interactions energy: -260.571 where: short stacking energy: -135.353 Base-Backbone interact. energy: -0.176 local terms energy: -136.726667 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -367.797854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.797854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.843655 (E_RNA) where: Base-Base interactions energy: -245.555 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.024 local terms energy: -123.264954 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -362.504371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.504371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.982273 (E_RNA) where: Base-Base interactions energy: -246.418 where: short stacking energy: -116.195 Base-Backbone interact. energy: 0.170 local terms energy: -119.734293 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 3.478 (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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -376.042743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.042743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.725421 (E_RNA) where: Base-Base interactions energy: -250.010 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.032 local terms energy: -127.682650 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -359.968623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.968623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.557130 (E_RNA) where: Base-Base interactions energy: -253.611 where: short stacking energy: -120.695 Base-Backbone interact. energy: -0.059 local terms energy: -108.886768 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 2.589 (S_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: 358 Temperature: 1.200000 Total energy: -346.561388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.561388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.294737 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -112.680 Base-Backbone interact. energy: -0.925 local terms energy: -108.507060 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -339.510373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.510373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.959605 (E_RNA) where: Base-Base interactions energy: -227.349 where: short stacking energy: -111.736 Base-Backbone interact. energy: -1.489 local terms energy: -112.121076 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -325.816608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.816608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.839599 (E_RNA) where: Base-Base interactions energy: -220.309 where: short stacking energy: -101.491 Base-Backbone interact. energy: -1.002 local terms energy: -107.528859 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -319.068915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.068915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.397638 (E_RNA) where: Base-Base interactions energy: -221.194 where: short stacking energy: -99.381 Base-Backbone interact. energy: -0.088 local terms energy: -99.115910 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 1.329 (S_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: 359 Temperature: 0.900000 Total energy: -385.987920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.987920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.214183 (E_RNA) where: Base-Base interactions energy: -255.107 where: short stacking energy: -121.058 Base-Backbone interact. energy: -1.006 local terms energy: -130.102008 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -387.556678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.556678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.435577 (E_RNA) where: Base-Base interactions energy: -252.194 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.233 local terms energy: -136.008630 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.879 (S_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: 359 Temperature: 1.000000 Total energy: -370.230581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.230581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.534269 (E_RNA) where: Base-Base interactions energy: -249.588 where: short stacking energy: -117.664 Base-Backbone interact. energy: 0.449 local terms energy: -125.394769 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -384.440432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.440432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.577087 (E_RNA) where: Base-Base interactions energy: -252.441 where: short stacking energy: -133.288 Base-Backbone interact. energy: 0.469 local terms energy: -133.605582 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 1.137 (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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -350.617622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.617622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.881599 (E_RNA) where: Base-Base interactions energy: -227.455 where: short stacking energy: -99.791 Base-Backbone interact. energy: 0.731 local terms energy: -124.157257 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -357.414178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.414178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.226480 (E_RNA) where: Base-Base interactions energy: -230.689 where: short stacking energy: -115.952 Base-Backbone interact. energy: 0.888 local terms energy: -128.424839 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -338.873656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.873656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.716543 (E_RNA) where: Base-Base interactions energy: -231.389 where: short stacking energy: -116.359 Base-Backbone interact. energy: 1.709 local terms energy: -111.036362 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. 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: -328.556861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.556861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.608934 (E_RNA) where: Base-Base interactions energy: -211.772 where: short stacking energy: -108.485 Base-Backbone interact. energy: -0.405 local terms energy: -119.431463 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 3.052 (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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -329.022079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.022079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.482037 (E_RNA) where: Base-Base interactions energy: -221.826 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.001 local terms energy: -109.655521 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -312.207738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.207738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.625409 (E_RNA) where: Base-Base interactions energy: -211.815 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.167 local terms energy: -102.643040 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -387.597839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.597839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.936362 (E_RNA) where: Base-Base interactions energy: -258.606 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.035 local terms energy: -130.294969 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -390.260396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.260396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.447097 (E_RNA) where: Base-Base interactions energy: -258.350 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.169 local terms energy: -132.927705 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -380.760780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.760780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.924544 (E_RNA) where: Base-Base interactions energy: -255.109 where: short stacking energy: -124.324 Base-Backbone interact. energy: -0.003 local terms energy: -126.812623 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -364.110267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.110267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.211297 (E_RNA) where: Base-Base interactions energy: -237.759 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.034 local terms energy: -126.418554 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -357.638534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.638534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.672883 (E_RNA) where: Base-Base interactions energy: -242.841 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.411 local terms energy: -114.421024 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -356.724067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.724067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.526536 (E_RNA) where: Base-Base interactions energy: -239.159 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.170 local terms energy: -118.197508 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -354.618458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.406853 (E_RNA) where: Base-Base interactions energy: -234.192 where: short stacking energy: -119.565 Base-Backbone interact. energy: -0.004 local terms energy: -122.211276 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -345.327025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.327025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.019687 (E_RNA) where: Base-Base interactions energy: -236.260 where: short stacking energy: -116.096 Base-Backbone interact. energy: -0.119 local terms energy: -110.640510 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -332.459846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.459846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.875085 (E_RNA) where: Base-Base interactions energy: -223.513 where: short stacking energy: -107.001 Base-Backbone interact. energy: -0.309 local terms energy: -109.052679 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -28.371 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -322.988247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.988247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.548205 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.220 local terms energy: -111.254113 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -390.341516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.341516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.379616 (E_RNA) where: Base-Base interactions energy: -256.969 where: short stacking energy: -120.602 Base-Backbone interact. energy: -0.952 local terms energy: -132.459006 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -386.686352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.686352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.722985 (E_RNA) where: Base-Base interactions energy: -261.554 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.188 local terms energy: -125.981387 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -384.697373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.697373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.367818 (E_RNA) where: Base-Base interactions energy: -263.606 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.001 local terms energy: -122.761133 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -365.725361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.725361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.148105 (E_RNA) where: Base-Base interactions energy: -243.103 where: short stacking energy: -119.733 Base-Backbone interact. energy: -2.840 local terms energy: -121.205367 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 1.423 (S_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: 361 Temperature: 1.100000 Total energy: -364.030307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.030307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.395328 (E_RNA) where: Base-Base interactions energy: -234.963 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.073 local terms energy: -130.359709 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -361.704457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.704457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.077366 (E_RNA) where: Base-Base interactions energy: -245.259 where: short stacking energy: -115.408 Base-Backbone interact. energy: -0.724 local terms energy: -116.094602 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -30.060 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: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -349.770180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.770180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.383123 (E_RNA) where: Base-Base interactions energy: -230.578 where: short stacking energy: -118.885 Base-Backbone interact. energy: -0.783 local terms energy: -120.022441 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -33.688 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -315.798770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.798770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.969815 (E_RNA) where: Base-Base interactions energy: -203.977 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.014 local terms energy: -113.978434 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 2.171 (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: 361 Temperature: 1.300000 Total energy: -332.519882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.519882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.057054 (E_RNA) where: Base-Base interactions energy: -218.782 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.052 local terms energy: -114.222956 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -302.670608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.670608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.212433 (E_RNA) where: Base-Base interactions energy: -209.071 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.010 local terms energy: -99.131463 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -391.423943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.423943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.418070 (E_RNA) where: Base-Base interactions energy: -262.492 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.022 local terms energy: -129.904105 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -388.394596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.394596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.018965 (E_RNA) where: Base-Base interactions energy: -258.129 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.013 local terms energy: -130.877656 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -40.357 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -378.426177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.426177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.533859 (E_RNA) where: Base-Base interactions energy: -257.528 where: short stacking energy: -125.292 Base-Backbone interact. energy: -1.243 local terms energy: -119.762751 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -361.083063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.083063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.791011 (E_RNA) where: Base-Base interactions energy: -241.584 where: short stacking energy: -113.002 Base-Backbone interact. energy: 0.085 local terms energy: -120.291593 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.708 (S_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: 362 Temperature: 1.100000 Total energy: -372.318152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.318152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.765441 (E_RNA) where: Base-Base interactions energy: -248.309 where: short stacking energy: -124.604 Base-Backbone interact. energy: 0.393 local terms energy: -126.849215 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -353.385376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.385376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.684082 (E_RNA) where: Base-Base interactions energy: -237.456 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.780 local terms energy: -115.448180 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -350.977657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.977657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.532369 (E_RNA) where: Base-Base interactions energy: -240.289 where: short stacking energy: -122.755 Base-Backbone interact. energy: 0.175 local terms energy: -112.417916 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -343.810274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.810274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.998903 (E_RNA) where: Base-Base interactions energy: -232.199 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.603 local terms energy: -112.197126 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -321.106051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.106051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.098006 (E_RNA) where: Base-Base interactions energy: -213.993 where: short stacking energy: -103.526 Base-Backbone interact. energy: -0.371 local terms energy: -108.734262 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 1.992 (S_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: 362 Temperature: 1.350000 Total energy: -321.051395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.051395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.909765 (E_RNA) where: Base-Base interactions energy: -220.259 where: short stacking energy: -107.356 Base-Backbone interact. energy: 1.085 local terms energy: -102.735321 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.858 (S_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: 363 Temperature: 0.900000 Total energy: -403.055268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.055268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.478470 (E_RNA) where: Base-Base interactions energy: -266.829 where: short stacking energy: -130.655 Base-Backbone interact. energy: 1.265 local terms energy: -137.913825 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -40.848 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: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -387.112910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.112910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.344745 (E_RNA) where: Base-Base interactions energy: -260.379 where: short stacking energy: -123.370 Base-Backbone interact. energy: -1.077 local terms energy: -125.888572 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -37.114 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -383.066074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.066074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.299194 (E_RNA) where: Base-Base interactions energy: -249.043 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.004 local terms energy: -135.252221 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -378.717479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.717479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.199269 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -122.425 Base-Backbone interact. energy: 2.035 local terms energy: -124.522965 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -370.790090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.790090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.556088 (E_RNA) where: Base-Base interactions energy: -251.657 where: short stacking energy: -122.238 Base-Backbone interact. energy: -0.802 local terms energy: -119.096969 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -363.274260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.274260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.630840 (E_RNA) where: Base-Base interactions energy: -236.843 where: short stacking energy: -121.266 Base-Backbone interact. energy: -0.068 local terms energy: -126.719639 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -345.546952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.546952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.148016 (E_RNA) where: Base-Base interactions energy: -227.534 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.152 local terms energy: -119.462634 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -340.209548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.209548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.083594 (E_RNA) where: Base-Base interactions energy: -232.219 where: short stacking energy: -111.234 Base-Backbone interact. energy: -1.270 local terms energy: -108.595080 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.874 (S_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: 363 Temperature: 1.300000 Total energy: -323.587474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.587474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.535654 (E_RNA) where: Base-Base interactions energy: -221.918 where: short stacking energy: -101.247 Base-Backbone interact. energy: -0.158 local terms energy: -102.458847 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -311.657530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.657530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.431312 (E_RNA) where: Base-Base interactions energy: -208.123 where: short stacking energy: -92.263 Base-Backbone interact. energy: -0.403 local terms energy: -104.905532 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 1.774 (S_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: -397.551100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.551100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.781930 (E_RNA) where: Base-Base interactions energy: -264.516 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.576 local terms energy: -132.690352 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -382.299901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.299901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.061598 (E_RNA) where: Base-Base interactions energy: -261.644 where: short stacking energy: -132.810 Base-Backbone interact. energy: -0.340 local terms energy: -121.077298 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -376.647615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.647615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.084423 (E_RNA) where: Base-Base interactions energy: -254.397 where: short stacking energy: -121.406 Base-Backbone interact. energy: -0.292 local terms energy: -122.394858 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -366.840713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.840713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.128291 (E_RNA) where: Base-Base interactions energy: -238.663 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.591 local terms energy: -128.874270 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -355.672105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.672105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.537925 (E_RNA) where: Base-Base interactions energy: -235.595 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.052 local terms energy: -121.891431 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 1.866 (S_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: 364 Temperature: 1.150000 Total energy: -359.897472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.897472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.968461 (E_RNA) where: Base-Base interactions energy: -241.774 where: short stacking energy: -114.763 Base-Backbone interact. energy: -0.670 local terms energy: -117.524039 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -33.654 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -345.742487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.742487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.450988 (E_RNA) where: Base-Base interactions energy: -237.354 where: short stacking energy: -123.520 Base-Backbone interact. energy: 1.815 local terms energy: -110.911825 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -35.181 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -338.225169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.225169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.166960 (E_RNA) where: Base-Base interactions energy: -226.699 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.217 local terms energy: -112.250985 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.942 (S_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: 364 Temperature: 1.300000 Total energy: -344.179780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.179780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.924169 (E_RNA) where: Base-Base interactions energy: -221.633 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.854 local terms energy: -123.437690 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 1.744 (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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -315.446397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.446397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.220301 (E_RNA) where: Base-Base interactions energy: -223.466 where: short stacking energy: -117.075 Base-Backbone interact. energy: -1.472 local terms energy: -91.282605 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -414.412789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.412789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.257056 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.005 local terms energy: -145.107545 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 1.844 (S_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: 365 Temperature: 0.950000 Total energy: -392.920529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.920529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.829798 (E_RNA) where: Base-Base interactions energy: -257.579 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.713 local terms energy: -135.538630 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.909 (S_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: 365 Temperature: 1.000000 Total energy: -384.848249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.848249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.970278 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -123.940 Base-Backbone interact. energy: -2.070 local terms energy: -129.575031 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 1.122 (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: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -370.457286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.457286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.863477 (E_RNA) where: Base-Base interactions energy: -238.814 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.383 local terms energy: -131.666589 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -363.757862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.757862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.620443 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.005 local terms energy: -119.491709 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -361.327985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.327985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.300302 (E_RNA) where: Base-Base interactions energy: -244.975 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.009 local terms energy: -117.315984 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -342.884979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.884979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.496315 (E_RNA) where: Base-Base interactions energy: -227.492 where: short stacking energy: -101.813 Base-Backbone interact. energy: -0.241 local terms energy: -115.762717 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -346.264202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.264202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.202367 (E_RNA) where: Base-Base interactions energy: -236.316 where: short stacking energy: -121.375 Base-Backbone interact. energy: -0.121 local terms energy: -110.765117 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -309.580679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.580679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.816032 (E_RNA) where: Base-Base interactions energy: -205.794 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.886 local terms energy: -104.136471 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -315.972900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.972900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.049361 (E_RNA) where: Base-Base interactions energy: -203.589 where: short stacking energy: -96.218 Base-Backbone interact. energy: -0.731 local terms energy: -113.729500 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -397.946339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.946339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.560013 (E_RNA) where: Base-Base interactions energy: -260.722 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.445 local terms energy: -137.392267 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -392.231107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.231107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.976266 (E_RNA) where: Base-Base interactions energy: -259.901 where: short stacking energy: -130.391 Base-Backbone interact. energy: -0.078 local terms energy: -132.996717 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -379.111919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.111919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.804593 (E_RNA) where: Base-Base interactions energy: -259.057 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.257 local terms energy: -120.489872 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -370.942315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.942315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.313620 (E_RNA) where: Base-Base interactions energy: -239.119 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.093 local terms energy: -132.101908 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -35.727 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: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -374.760196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.760196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.706211 (E_RNA) where: Base-Base interactions energy: -249.142 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.038 local terms energy: -126.525733 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -36.128 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -364.939359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.939359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.511133 (E_RNA) where: Base-Base interactions energy: -251.206 where: short stacking energy: -119.414 Base-Backbone interact. energy: 1.137 local terms energy: -117.441194 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 2.572 (S_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: 366 Temperature: 1.200000 Total energy: -335.611576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.611576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.832126 (E_RNA) where: Base-Base interactions energy: -230.680 where: short stacking energy: -110.106 Base-Backbone interact. energy: 0.077 local terms energy: -106.229882 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 1.221 (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: 366 Temperature: 1.250000 Total energy: -354.313613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.313613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.497464 (E_RNA) where: Base-Base interactions energy: -237.917 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.081 local terms energy: -118.499439 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 2.184 (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: 366 Temperature: 1.300000 Total energy: -326.002614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.002614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.931628 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -107.222 Base-Backbone interact. energy: 0.511 local terms energy: -107.659154 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -328.179701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.179701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.243949 (E_RNA) where: Base-Base interactions energy: -215.700 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.829 local terms energy: -112.714922 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 1.064 (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: 367 Temperature: 0.900000 Total energy: -399.513945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.513945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.871396 (E_RNA) where: Base-Base interactions energy: -266.854 where: short stacking energy: -141.965 Base-Backbone interact. energy: -0.180 local terms energy: -132.836943 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -379.114945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.114945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.384740 (E_RNA) where: Base-Base interactions energy: -245.960 where: short stacking energy: -123.298 Base-Backbone interact. energy: 0.906 local terms energy: -135.330774 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -384.246650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.246650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.456383 (E_RNA) where: Base-Base interactions energy: -253.382 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.019 local terms energy: -131.055516 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -378.456783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.456783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.750710 (E_RNA) where: Base-Base interactions energy: -260.401 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.001 local terms energy: -118.348143 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -35.369 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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -367.514004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.514004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.549683 (E_RNA) where: Base-Base interactions energy: -241.404 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.306 local terms energy: -125.839546 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -360.162944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.162944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.173102 (E_RNA) where: Base-Base interactions energy: -244.233 where: short stacking energy: -119.914 Base-Backbone interact. energy: -0.680 local terms energy: -116.260264 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 1.010 (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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -340.211059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.211059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.470069 (E_RNA) where: Base-Base interactions energy: -222.188 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.161 local terms energy: -119.121273 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 1.259 (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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -343.500130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.500130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.495641 (E_RNA) where: Base-Base interactions energy: -226.928 where: short stacking energy: -116.263 Base-Backbone interact. energy: -1.159 local terms energy: -116.408482 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -330.414715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.414715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.607491 (E_RNA) where: Base-Base interactions energy: -221.837 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.302 local terms energy: -109.469120 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -315.570598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.570598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.781005 (E_RNA) where: Base-Base interactions energy: -218.500 where: short stacking energy: -101.219 Base-Backbone interact. energy: -1.429 local terms energy: -96.852197 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 1.210 (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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -395.110498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.110498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.677544 (E_RNA) where: Base-Base interactions energy: -267.296 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.168 local terms energy: -128.213064 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -390.067643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.067643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.363545 (E_RNA) where: Base-Base interactions energy: -256.901 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.045 local terms energy: -133.417063 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -37.940 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: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -389.247395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.247395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.091132 (E_RNA) where: Base-Base interactions energy: -267.034 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.014 local terms energy: -123.043790 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.844 (S_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: 368 Temperature: 1.050000 Total energy: -370.993874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.993874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.337810 (E_RNA) where: Base-Base interactions energy: -247.338 where: short stacking energy: -123.626 Base-Backbone interact. energy: -0.014 local terms energy: -123.986078 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -357.408891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.408891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.835519 (E_RNA) where: Base-Base interactions energy: -250.003 where: short stacking energy: -112.514 Base-Backbone interact. energy: -0.029 local terms energy: -107.803165 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -31.769 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -353.611127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.611127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.947406 (E_RNA) where: Base-Base interactions energy: -227.942 where: short stacking energy: -115.784 Base-Backbone interact. energy: -1.390 local terms energy: -124.615019 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -34.868 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -341.520347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.520347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.913933 (E_RNA) where: Base-Base interactions energy: -226.390 where: short stacking energy: -109.437 Base-Backbone interact. energy: -0.160 local terms energy: -115.363604 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -346.998060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.998060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.886129 (E_RNA) where: Base-Base interactions energy: -235.357 where: short stacking energy: -114.882 Base-Backbone interact. energy: -0.393 local terms energy: -112.135963 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.888 (S_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: 368 Temperature: 1.300000 Total energy: -331.830963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.830963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.763318 (E_RNA) where: Base-Base interactions energy: -217.990 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.139 local terms energy: -114.633524 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -325.035279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.035279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.008300 (E_RNA) where: Base-Base interactions energy: -219.662 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.632 local terms energy: -107.714854 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 2.973 (S_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: 369 Temperature: 0.900000 Total energy: -389.636559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.636559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.715322 (E_RNA) where: Base-Base interactions energy: -263.350 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.106 local terms energy: -127.259462 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -380.753619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.753619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.337431 (E_RNA) where: Base-Base interactions energy: -249.773 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.020 local terms energy: -131.544679 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -390.809272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.809272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.392352 (E_RNA) where: Base-Base interactions energy: -265.611 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.015 local terms energy: -125.765675 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -40.142 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -370.422571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.422571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.248177 (E_RNA) where: Base-Base interactions energy: -245.329 where: short stacking energy: -126.197 Base-Backbone interact. energy: -0.157 local terms energy: -125.761315 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -364.044310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.044310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.853739 (E_RNA) where: Base-Base interactions energy: -248.641 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.640 local terms energy: -115.572846 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.809 (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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -339.585032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.003124 (E_RNA) where: Base-Base interactions energy: -223.345 where: short stacking energy: -112.506 Base-Backbone interact. energy: -0.103 local terms energy: -120.555465 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -362.241813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.241813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.957840 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -125.055 Base-Backbone interact. energy: -0.162 local terms energy: -114.067474 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -352.357714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.357714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.846872 (E_RNA) where: Base-Base interactions energy: -231.401 where: short stacking energy: -112.334 Base-Backbone interact. energy: -0.008 local terms energy: -122.437939 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -336.902643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.902643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.304028 (E_RNA) where: Base-Base interactions energy: -227.809 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.698 local terms energy: -109.797147 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -321.644389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.110306 (E_RNA) where: Base-Base interactions energy: -211.290 where: short stacking energy: -95.862 Base-Backbone interact. energy: -0.329 local terms energy: -110.491181 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -33.183 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -390.932129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.932129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.806142 (E_RNA) where: Base-Base interactions energy: -261.162 where: short stacking energy: -126.846 Base-Backbone interact. energy: 0.346 local terms energy: -130.990528 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.874 (S_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: -392.678630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.678630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.148402 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -127.088 Base-Backbone interact. energy: -0.963 local terms energy: -131.301435 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -35.984 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -369.270370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.270370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.685583 (E_RNA) where: Base-Base interactions energy: -246.018 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.024 local terms energy: -124.643661 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -379.811795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.811795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.965805 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.024 local terms energy: -121.421699 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -365.777818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.777818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.493065 (E_RNA) where: Base-Base interactions energy: -239.818 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.011 local terms energy: -126.663941 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -354.388226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.388226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.759671 (E_RNA) where: Base-Base interactions energy: -233.227 where: short stacking energy: -115.902 Base-Backbone interact. energy: -0.004 local terms energy: -121.528942 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -32.516 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -360.566706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.566706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.973762 (E_RNA) where: Base-Base interactions energy: -250.674 where: short stacking energy: -117.650 Base-Backbone interact. energy: -0.088 local terms energy: -110.212487 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -348.294619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.294619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.680703 (E_RNA) where: Base-Base interactions energy: -238.638 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.176 local terms energy: -110.866499 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 1.386 (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: 370 Temperature: 1.300000 Total energy: -332.340195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.340195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.105390 (E_RNA) where: Base-Base interactions energy: -224.172 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.012 local terms energy: -112.921922 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -293.814147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.814147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.567975 (E_RNA) where: Base-Base interactions energy: -200.298 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.043 local terms energy: -97.226638 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 3.754 (S_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: 371 Temperature: 0.900000 Total energy: -394.710347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.710347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.236798 (E_RNA) where: Base-Base interactions energy: -252.530 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.329 local terms energy: -143.377324 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 1.526 (S_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: 371 Temperature: 0.950000 Total energy: -396.273799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.273799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.531731 (E_RNA) where: Base-Base interactions energy: -273.388 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.008 local terms energy: -123.135182 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -36.019 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: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -391.587964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.587964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.387007 (E_RNA) where: Base-Base interactions energy: -252.700 where: short stacking energy: -123.611 Base-Backbone interact. energy: -2.043 local terms energy: -137.644032 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.071 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: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -377.356727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.356727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.759215 (E_RNA) where: Base-Base interactions energy: -245.203 where: short stacking energy: -125.378 Base-Backbone interact. energy: -0.455 local terms energy: -133.101617 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -367.406848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.406848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.387520 (E_RNA) where: Base-Base interactions energy: -246.227 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.226 local terms energy: -121.934567 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -356.788075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.788075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.438655 (E_RNA) where: Base-Base interactions energy: -246.180 where: short stacking energy: -119.710 Base-Backbone interact. energy: -0.341 local terms energy: -110.918183 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -337.677490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.677490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.190558 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -109.310 Base-Backbone interact. energy: -0.297 local terms energy: -118.522680 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -351.592398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.592398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.998743 (E_RNA) where: Base-Base interactions energy: -236.170 where: short stacking energy: -120.582 Base-Backbone interact. energy: -1.430 local terms energy: -115.398170 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -336.753295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.753295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.334736 (E_RNA) where: Base-Base interactions energy: -225.511 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.543 local terms energy: -111.281430 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -31.849 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -334.042919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.042919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.744480 (E_RNA) where: Base-Base interactions energy: -233.416 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.004 local terms energy: -102.324943 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -396.864917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.864917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.987270 (E_RNA) where: Base-Base interactions energy: -264.553 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.012 local terms energy: -133.421860 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 1.122 (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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -388.973404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.973404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.755273 (E_RNA) where: Base-Base interactions energy: -256.177 where: short stacking energy: -126.823 Base-Backbone interact. energy: 0.962 local terms energy: -134.540647 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -385.205331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.205331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.537533 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -134.321 Base-Backbone interact. energy: -1.082 local terms energy: -128.383280 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -38.448 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: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -381.167994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.954180 (E_RNA) where: Base-Base interactions energy: -252.289 where: short stacking energy: -126.131 Base-Backbone interact. energy: -0.035 local terms energy: -129.629691 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -358.968707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.968707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.409781 (E_RNA) where: Base-Base interactions energy: -243.835 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.233 local terms energy: -115.341070 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -346.215434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.215434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.154334 (E_RNA) where: Base-Base interactions energy: -226.892 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.004 local terms energy: -121.258773 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. 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: -340.288505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.288505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.983077 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.430 local terms energy: -105.522905 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 1.695 (S_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: 372 Temperature: 1.250000 Total energy: -336.268801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.268801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.361967 (E_RNA) where: Base-Base interactions energy: -227.923 where: short stacking energy: -109.278 Base-Backbone interact. energy: 0.621 local terms energy: -110.059948 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -333.276293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.276293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.759001 (E_RNA) where: Base-Base interactions energy: -235.071 where: short stacking energy: -110.363 Base-Backbone interact. energy: -0.327 local terms energy: -99.361084 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -332.532670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.532670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.329499 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.442 local terms energy: -103.414946 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.797 (S_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: 373 Temperature: 0.900000 Total energy: -401.883045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.883045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.313562 (E_RNA) where: Base-Base interactions energy: -259.129 where: short stacking energy: -134.422 Base-Backbone interact. energy: -1.005 local terms energy: -142.179186 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -386.872672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.872672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.584061 (E_RNA) where: Base-Base interactions energy: -254.605 where: short stacking energy: -125.814 Base-Backbone interact. energy: -2.285 local terms energy: -130.694681 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -373.932783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.932783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.549724 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.113 local terms energy: -129.915914 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -378.621908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.621908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.084076 (E_RNA) where: Base-Base interactions energy: -244.926 where: short stacking energy: -119.599 Base-Backbone interact. energy: -1.231 local terms energy: -132.927261 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -37.934 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: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -366.556575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.556575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319907 (E_RNA) where: Base-Base interactions energy: -243.919 where: short stacking energy: -115.025 Base-Backbone interact. energy: -0.383 local terms energy: -124.018285 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. 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: -352.537540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.537540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.555759 (E_RNA) where: Base-Base interactions energy: -237.713 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.014 local terms energy: -115.828247 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 1.018 (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: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -342.300557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.300557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.145673 (E_RNA) where: Base-Base interactions energy: -221.208 where: short stacking energy: -116.101 Base-Backbone interact. energy: -1.141 local terms energy: -120.797276 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -338.640882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.640882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.050975 (E_RNA) where: Base-Base interactions energy: -224.270 where: short stacking energy: -110.875 Base-Backbone interact. energy: 0.211 local terms energy: -115.992192 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -332.048747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.048747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.263881 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -114.474 Base-Backbone interact. energy: -0.241 local terms energy: -110.740694 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -314.894964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.894964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.687340 (E_RNA) where: Base-Base interactions energy: -228.830 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.483 local terms energy: -86.374245 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -7.703 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -400.805565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.805565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.466969 (E_RNA) where: Base-Base interactions energy: -262.607 where: short stacking energy: -131.110 Base-Backbone interact. energy: -0.006 local terms energy: -138.854078 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -386.831388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.831388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.082776 (E_RNA) where: Base-Base interactions energy: -256.542 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.158 local terms energy: -130.382729 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -375.336059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.336059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.368805 (E_RNA) where: Base-Base interactions energy: -256.153 where: short stacking energy: -123.051 Base-Backbone interact. energy: 1.555 local terms energy: -121.770206 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 1.033 (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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -374.548033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.548033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.656130 (E_RNA) where: Base-Base interactions energy: -251.649 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.090 local terms energy: -122.916992 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -352.942573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.942573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.117108 (E_RNA) where: Base-Base interactions energy: -242.359 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.885 local terms energy: -111.873150 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -355.028787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.028787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.228908 (E_RNA) where: Base-Base interactions energy: -238.746 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.204 local terms energy: -118.277991 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -346.875537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.875537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.718040 (E_RNA) where: Base-Base interactions energy: -228.130 where: short stacking energy: -102.270 Base-Backbone interact. energy: -0.282 local terms energy: -119.305948 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -333.423547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.423547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.600239 (E_RNA) where: Base-Base interactions energy: -218.082 where: short stacking energy: -96.150 Base-Backbone interact. energy: -0.062 local terms energy: -117.456030 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 2.177 (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: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -324.671307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.671307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.631298 (E_RNA) where: Base-Base interactions energy: -216.848 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.281 local terms energy: -108.501499 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -328.443390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.443390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.347062 (E_RNA) where: Base-Base interactions energy: -217.497 where: short stacking energy: -97.857 Base-Backbone interact. energy: -0.061 local terms energy: -111.789540 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -401.668807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.668807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.758437 (E_RNA) where: Base-Base interactions energy: -264.349 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.035 local terms energy: -138.374773 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -391.668295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.668295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.936780 (E_RNA) where: Base-Base interactions energy: -257.939 where: short stacking energy: -133.454 Base-Backbone interact. energy: -1.480 local terms energy: -133.517706 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -374.183911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.183911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.767431 (E_RNA) where: Base-Base interactions energy: -255.897 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.177 local terms energy: -118.693137 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -368.260796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.598961 (E_RNA) where: Base-Base interactions energy: -247.414 where: short stacking energy: -123.987 Base-Backbone interact. energy: -1.315 local terms energy: -120.870716 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -396.761406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.761406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.592930 (E_RNA) where: Base-Base interactions energy: -258.538 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.006 local terms energy: -139.048241 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -355.311744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.311744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.298429 (E_RNA) where: Base-Base interactions energy: -233.902 where: short stacking energy: -106.714 Base-Backbone interact. energy: -0.921 local terms energy: -121.475631 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -350.695559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.695559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.944546 (E_RNA) where: Base-Base interactions energy: -244.973 where: short stacking energy: -117.763 Base-Backbone interact. energy: 2.565 local terms energy: -108.537047 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -29.673 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: 375 Temperature: 1.250000 Total energy: -351.534865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.534865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.271530 (E_RNA) where: Base-Base interactions energy: -239.211 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.054 local terms energy: -114.006043 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -322.165933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.165933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.774813 (E_RNA) where: Base-Base interactions energy: -213.753 where: short stacking energy: -96.258 Base-Backbone interact. energy: -1.096 local terms energy: -108.925766 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -308.867539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.867539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.023319 (E_RNA) where: Base-Base interactions energy: -209.413 where: short stacking energy: -105.217 Base-Backbone interact. energy: -0.091 local terms energy: -100.519540 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 1.156 (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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -400.908631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.624703 (E_RNA) where: Base-Base interactions energy: -268.873 where: short stacking energy: -141.819 Base-Backbone interact. energy: -0.090 local terms energy: -132.662090 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -383.130868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.130868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.243991 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.908 local terms energy: -131.988903 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 1.113 (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: 376 Temperature: 1.000000 Total energy: -384.013323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.013323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.799114 (E_RNA) where: Base-Base interactions energy: -259.622 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.628 local terms energy: -124.548563 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -380.399985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.399985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.283560 (E_RNA) where: Base-Base interactions energy: -247.679 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.296 local terms energy: -136.308459 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 3.884 (S_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: 376 Temperature: 1.100000 Total energy: -353.206412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.206412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.382077 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.043 local terms energy: -108.000065 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -350.568241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.568241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.794466 (E_RNA) where: Base-Base interactions energy: -230.787 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.721 local terms energy: -121.286287 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 2.226 (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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -358.872255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.872255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.211332 (E_RNA) where: Base-Base interactions energy: -242.846 where: short stacking energy: -110.637 Base-Backbone interact. energy: 1.817 local terms energy: -118.182741 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -31.246 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -333.684856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.684856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.115873 (E_RNA) where: Base-Base interactions energy: -217.138 where: short stacking energy: -106.073 Base-Backbone interact. energy: -0.529 local terms energy: -117.448652 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -337.682506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.682506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.872644 (E_RNA) where: Base-Base interactions energy: -226.780 where: short stacking energy: -106.509 Base-Backbone interact. energy: -0.136 local terms energy: -113.956670 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 3.190 (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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -331.693943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.693943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.548821 (E_RNA) where: Base-Base interactions energy: -231.107 where: short stacking energy: -110.629 Base-Backbone interact. energy: -0.290 local terms energy: -102.152069 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -404.225495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.225495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.905963 (E_RNA) where: Base-Base interactions energy: -271.923 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.388 local terms energy: -132.595491 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -386.935880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.935880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.436068 (E_RNA) where: Base-Base interactions energy: -261.204 where: short stacking energy: -130.438 Base-Backbone interact. energy: -0.099 local terms energy: -127.132646 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 1.500 (S_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: 377 Temperature: 1.000000 Total energy: -382.412047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.412047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.025073 (E_RNA) where: Base-Base interactions energy: -248.393 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.300 local terms energy: -135.331538 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -39.062 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -375.447805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.447805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.101378 (E_RNA) where: Base-Base interactions energy: -250.099 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.227 local terms energy: -125.775303 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -368.750075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.750075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.059152 (E_RNA) where: Base-Base interactions energy: -255.368 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.869 local terms energy: -113.822771 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 1.309 (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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -362.087045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.087045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.027719 (E_RNA) where: Base-Base interactions energy: -239.452 where: short stacking energy: -127.957 Base-Backbone interact. energy: -0.639 local terms energy: -122.936862 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -344.372802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.372802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.370192 (E_RNA) where: Base-Base interactions energy: -228.746 where: short stacking energy: -108.447 Base-Backbone interact. energy: -0.159 local terms energy: -116.465522 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -339.996625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.996625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.455167 (E_RNA) where: Base-Base interactions energy: -231.127 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.204 local terms energy: -111.123850 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 2.459 (S_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: 377 Temperature: 1.300000 Total energy: -328.029408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.029408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.208138 (E_RNA) where: Base-Base interactions energy: -225.756 where: short stacking energy: -105.126 Base-Backbone interact. energy: -0.386 local terms energy: -103.066361 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 1.179 (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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -302.669452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.669452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.155918 (E_RNA) where: Base-Base interactions energy: -195.037 where: short stacking energy: -85.174 Base-Backbone interact. energy: -0.194 local terms energy: -109.924817 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 2.486 (S_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: 378 Temperature: 0.900000 Total energy: -391.921952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.921952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.526046 (E_RNA) where: Base-Base interactions energy: -258.169 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.802 local terms energy: -134.554578 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -386.842158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.842158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.704085 (E_RNA) where: Base-Base interactions energy: -262.335 where: short stacking energy: -131.646 Base-Backbone interact. energy: -3.266 local terms energy: -122.103321 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -379.155800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.155800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.419937 (E_RNA) where: Base-Base interactions energy: -256.513 where: short stacking energy: -128.808 Base-Backbone interact. energy: -0.269 local terms energy: -123.637456 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -38.244 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -367.028472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.028472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.785724 (E_RNA) where: Base-Base interactions energy: -248.889 where: short stacking energy: -116.650 Base-Backbone interact. energy: -1.380 local terms energy: -118.517236 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -366.551125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.551125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.343928 (E_RNA) where: Base-Base interactions energy: -243.019 where: short stacking energy: -123.443 Base-Backbone interact. energy: -0.134 local terms energy: -125.190707 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -368.521359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.521359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.529329 (E_RNA) where: Base-Base interactions energy: -248.387 where: short stacking energy: -121.246 Base-Backbone interact. energy: -0.509 local terms energy: -120.633586 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -353.495322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.495322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.617768 (E_RNA) where: Base-Base interactions energy: -240.891 where: short stacking energy: -122.558 Base-Backbone interact. energy: -1.971 local terms energy: -111.755365 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -341.692850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.692850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.507921 (E_RNA) where: Base-Base interactions energy: -235.522 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.029 local terms energy: -106.957402 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -30.363 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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -335.861960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.861960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.694174 (E_RNA) where: Base-Base interactions energy: -222.863 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.068 local terms energy: -114.762584 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -323.770746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.770746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.051057 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -98.344 Base-Backbone interact. energy: -0.114 local terms energy: -105.608275 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 3.280 (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: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -385.292215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.292215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.415519 (E_RNA) where: Base-Base interactions energy: -255.345 where: short stacking energy: -118.964 Base-Backbone interact. energy: -0.383 local terms energy: -129.687789 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -389.208888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.208888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.240231 (E_RNA) where: Base-Base interactions energy: -261.512 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.502 local terms energy: -128.226413 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 1.031 (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: 379 Temperature: 1.000000 Total energy: -385.021960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.021960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.500771 (E_RNA) where: Base-Base interactions energy: -262.136 where: short stacking energy: -132.620 Base-Backbone interact. energy: -0.036 local terms energy: -124.328703 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -370.087623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.772290 (E_RNA) where: Base-Base interactions energy: -252.817 where: short stacking energy: -127.036 Base-Backbone interact. energy: 5.711 local terms energy: -123.666512 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -359.946511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.946511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.996614 (E_RNA) where: Base-Base interactions energy: -237.391 where: short stacking energy: -108.844 Base-Backbone interact. energy: -2.755 local terms energy: -119.850613 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -348.368720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.368720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.077584 (E_RNA) where: Base-Base interactions energy: -228.576 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.284 local terms energy: -120.217120 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -345.525274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.525274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.292172 (E_RNA) where: Base-Base interactions energy: -230.010 where: short stacking energy: -114.753 Base-Backbone interact. energy: -0.386 local terms energy: -118.896191 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -340.928788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.928788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.804496 (E_RNA) where: Base-Base interactions energy: -229.061 where: short stacking energy: -106.632 Base-Backbone interact. energy: -0.359 local terms energy: -113.384421 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -319.942871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.942871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.883638 (E_RNA) where: Base-Base interactions energy: -215.413 where: short stacking energy: -104.574 Base-Backbone interact. energy: -0.138 local terms energy: -105.332907 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -325.769629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.769629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.203589 (E_RNA) where: Base-Base interactions energy: -207.651 where: short stacking energy: -103.088 Base-Backbone interact. energy: -2.034 local terms energy: -117.518617 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -398.781790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.781790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.510047 (E_RNA) where: Base-Base interactions energy: -268.702 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.253 local terms energy: -130.555134 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -41.298 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -394.958613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.958613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.561095 (E_RNA) where: Base-Base interactions energy: -268.526 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.519 local terms energy: -126.515488 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -383.320190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.320190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.297913 (E_RNA) where: Base-Base interactions energy: -257.388 where: short stacking energy: -126.225 Base-Backbone interact. energy: -0.228 local terms energy: -127.682344 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 1.978 (S_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: 380 Temperature: 1.050000 Total energy: -376.828999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.828999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.576827 (E_RNA) where: Base-Base interactions energy: -250.644 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.063 local terms energy: -127.869926 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 1.748 (S_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: 380 Temperature: 1.100000 Total energy: -367.375427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.375427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.514359 (E_RNA) where: Base-Base interactions energy: -243.979 where: short stacking energy: -117.153 Base-Backbone interact. energy: -0.033 local terms energy: -124.502665 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 1.139 (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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -355.103926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.103926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.596880 (E_RNA) where: Base-Base interactions energy: -246.772 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.086 local terms energy: -109.739419 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -348.531653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.531653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.754084 (E_RNA) where: Base-Base interactions energy: -232.988 where: short stacking energy: -111.483 Base-Backbone interact. energy: -0.103 local terms energy: -116.663110 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 1.222 (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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -339.098374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.098374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.503623 (E_RNA) where: Base-Base interactions energy: -234.093 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.048 local terms energy: -105.362398 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -29.611 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -321.728910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.728910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.383656 (E_RNA) where: Base-Base interactions energy: -209.173 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.032 local terms energy: -114.178913 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -328.031661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.031661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.646847 (E_RNA) where: Base-Base interactions energy: -211.989 where: short stacking energy: -104.666 Base-Backbone interact. energy: -0.166 local terms energy: -116.492214 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -399.981914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.981914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.001732 (E_RNA) where: Base-Base interactions energy: -281.601 where: short stacking energy: -144.439 Base-Backbone interact. energy: -0.459 local terms energy: -118.941880 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -381.337051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.337051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.078869 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.287 local terms energy: -128.485674 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -388.093503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.093503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.850697 (E_RNA) where: Base-Base interactions energy: -264.422 where: short stacking energy: -129.817 Base-Backbone interact. energy: -0.001 local terms energy: -124.427947 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -379.596706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.596706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.059646 (E_RNA) where: Base-Base interactions energy: -251.533 where: short stacking energy: -123.306 Base-Backbone interact. energy: -0.006 local terms energy: -128.520497 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -366.158613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.158613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.421948 (E_RNA) where: Base-Base interactions energy: -252.130 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.126 local terms energy: -114.166162 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -36.579 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -358.956625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.956625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.247474 (E_RNA) where: Base-Base interactions energy: -246.342 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.370 local terms energy: -114.534888 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 2.291 (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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -350.070701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.070701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.783344 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -113.847 Base-Backbone interact. energy: -0.010 local terms energy: -111.181103 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -32.690 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -357.725600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.725600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.176132 (E_RNA) where: Base-Base interactions energy: -245.898 where: short stacking energy: -119.630 Base-Backbone interact. energy: -0.066 local terms energy: -112.211843 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -319.459989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.459989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.691597 (E_RNA) where: Base-Base interactions energy: -215.820 where: short stacking energy: -102.882 Base-Backbone interact. energy: -0.205 local terms energy: -104.666661 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -314.564584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.564584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.595358 (E_RNA) where: Base-Base interactions energy: -228.626 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.184 local terms energy: -86.785217 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 1.031 (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: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -391.317161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.317161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.948454 (E_RNA) where: Base-Base interactions energy: -255.956 where: short stacking energy: -129.955 Base-Backbone interact. energy: -3.253 local terms energy: -133.738997 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -397.566175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.566175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.796103 (E_RNA) where: Base-Base interactions energy: -266.828 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.517 local terms energy: -130.451412 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -386.824893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.316943 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.158 local terms energy: -126.118721 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -372.444365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.444365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.220621 (E_RNA) where: Base-Base interactions energy: -251.202 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.363 local terms energy: -121.655877 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -366.462247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.462247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.724882 (E_RNA) where: Base-Base interactions energy: -252.328 where: short stacking energy: -123.807 Base-Backbone interact. energy: -0.017 local terms energy: -116.379233 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 2.263 (S_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: 382 Temperature: 1.150000 Total energy: -344.159173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.159173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.761603 (E_RNA) where: Base-Base interactions energy: -233.373 where: short stacking energy: -120.314 Base-Backbone interact. energy: 3.947 local terms energy: -115.335593 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -342.484638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.484638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.599833 (E_RNA) where: Base-Base interactions energy: -229.899 where: short stacking energy: -108.476 Base-Backbone interact. energy: -0.004 local terms energy: -113.697511 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 1.115 (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: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -340.398144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.398144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.369027 (E_RNA) where: Base-Base interactions energy: -237.911 where: short stacking energy: -115.049 Base-Backbone interact. energy: -0.007 local terms energy: -103.450570 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -319.115613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.115613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.488076 (E_RNA) where: Base-Base interactions energy: -210.830 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.260 local terms energy: -109.398010 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -313.065988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.065988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.085860 (E_RNA) where: Base-Base interactions energy: -212.439 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.602 local terms energy: -101.045028 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -391.381829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.381829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.067044 (E_RNA) where: Base-Base interactions energy: -257.013 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.637 local terms energy: -134.416839 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -397.160488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.160488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.583278 (E_RNA) where: Base-Base interactions energy: -260.779 where: short stacking energy: -124.579 Base-Backbone interact. energy: -3.947 local terms energy: -133.856744 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.423 (S_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: -386.960441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.960441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.092247 (E_RNA) where: Base-Base interactions energy: -256.374 where: short stacking energy: -130.805 Base-Backbone interact. energy: -0.006 local terms energy: -131.712084 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -373.064766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.064766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.131344 (E_RNA) where: Base-Base interactions energy: -241.100 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.433 local terms energy: -133.597862 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -358.927357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.927357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.291499 (E_RNA) where: Base-Base interactions energy: -233.748 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.434 local terms energy: -125.109460 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -364.929894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.929894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.412181 (E_RNA) where: Base-Base interactions energy: -241.492 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.008 local terms energy: -123.912260 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -344.740754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.740754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.038580 (E_RNA) where: Base-Base interactions energy: -239.472 where: short stacking energy: -109.286 Base-Backbone interact. energy: -0.315 local terms energy: -105.251626 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -29.988 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: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -341.311025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.311025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.389025 (E_RNA) where: Base-Base interactions energy: -227.666 where: short stacking energy: -112.074 Base-Backbone interact. energy: -0.299 local terms energy: -114.423617 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 1.078 (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: 383 Temperature: 1.300000 Total energy: -325.542079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.542079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.657429 (E_RNA) where: Base-Base interactions energy: -221.628 where: short stacking energy: -105.428 Base-Backbone interact. energy: -0.433 local terms energy: -104.596590 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -320.781938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.781938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.031995 (E_RNA) where: Base-Base interactions energy: -217.430 where: short stacking energy: -103.273 Base-Backbone interact. energy: -0.131 local terms energy: -104.471036 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -406.354139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.354139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.913653 (E_RNA) where: Base-Base interactions energy: -266.587 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.030 local terms energy: -140.296404 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -393.791877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.791877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.481048 (E_RNA) where: Base-Base interactions energy: -260.442 where: short stacking energy: -134.416 Base-Backbone interact. energy: -0.379 local terms energy: -133.660813 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -382.098811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.098811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.614392 (E_RNA) where: Base-Base interactions energy: -255.635 where: short stacking energy: -128.614 Base-Backbone interact. energy: -0.015 local terms energy: -126.964033 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -374.106306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.106306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.922338 (E_RNA) where: Base-Base interactions energy: -246.240 where: short stacking energy: -126.129 Base-Backbone interact. energy: -0.557 local terms energy: -128.125069 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -374.209569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.209569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.026305 (E_RNA) where: Base-Base interactions energy: -249.270 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.093 local terms energy: -125.663601 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -358.452157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.452157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.185794 (E_RNA) where: Base-Base interactions energy: -238.119 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.533 local terms energy: -121.533747 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 1.734 (S_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: 384 Temperature: 1.200000 Total energy: -359.837987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.837987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.313002 (E_RNA) where: Base-Base interactions energy: -235.528 where: short stacking energy: -115.403 Base-Backbone interact. energy: -1.042 local terms energy: -124.743451 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -342.122269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.122269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.851345 (E_RNA) where: Base-Base interactions energy: -233.785 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.837 local terms energy: -110.229524 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -342.338997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.338997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.735228 (E_RNA) where: Base-Base interactions energy: -235.284 where: short stacking energy: -105.062 Base-Backbone interact. energy: 2.641 local terms energy: -110.091780 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -325.166935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.166935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.561357 (E_RNA) where: Base-Base interactions energy: -214.919 where: short stacking energy: -96.286 Base-Backbone interact. energy: -0.058 local terms energy: -111.584408 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -392.855385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.855385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.107212 (E_RNA) where: Base-Base interactions energy: -257.564 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.001 local terms energy: -135.543107 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -395.230676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.230676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.459184 (E_RNA) where: Base-Base interactions energy: -264.796 where: short stacking energy: -141.204 Base-Backbone interact. energy: -0.023 local terms energy: -131.640908 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 1.229 (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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -380.343719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.343719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.960451 (E_RNA) where: Base-Base interactions energy: -252.545 where: short stacking energy: -128.668 Base-Backbone interact. energy: -0.245 local terms energy: -129.170617 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -367.127536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.127536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.000769 (E_RNA) where: Base-Base interactions energy: -242.611 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.066 local terms energy: -125.323193 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -35.979 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -347.902456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.902456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.694599 (E_RNA) where: Base-Base interactions energy: -233.666 where: short stacking energy: -115.124 Base-Backbone interact. energy: 2.835 local terms energy: -118.863204 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -357.307700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.307700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.106337 (E_RNA) where: Base-Base interactions energy: -246.311 where: short stacking energy: -124.958 Base-Backbone interact. energy: 0.711 local terms energy: -112.506396 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -31.320 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: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -353.992729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.992729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.338883 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -115.242 Base-Backbone interact. energy: -0.028 local terms energy: -116.625501 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -32.507 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: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -344.786608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.786608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.920292 (E_RNA) where: Base-Base interactions energy: -230.182 where: short stacking energy: -107.008 Base-Backbone interact. energy: -0.091 local terms energy: -115.646656 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 1.134 (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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -326.147785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.147785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.059199 (E_RNA) where: Base-Base interactions energy: -216.385 where: short stacking energy: -96.091 Base-Backbone interact. energy: -0.072 local terms energy: -110.602330 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -319.657026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.657026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.863237 (E_RNA) where: Base-Base interactions energy: -214.601 where: short stacking energy: -89.197 Base-Backbone interact. energy: -1.321 local terms energy: -103.941382 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -395.425232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.425232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.312873 (E_RNA) where: Base-Base interactions energy: -265.880 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.658 local terms energy: -129.774998 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -390.616512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.616512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.477410 (E_RNA) where: Base-Base interactions energy: -262.846 where: short stacking energy: -134.836 Base-Backbone interact. energy: -0.013 local terms energy: -128.617715 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -372.662213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.662213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.813096 (E_RNA) where: Base-Base interactions energy: -249.673 where: short stacking energy: -123.124 Base-Backbone interact. energy: -0.301 local terms energy: -122.839002 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -34.455 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: 386 Temperature: 1.050000 Total energy: -366.039889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.039889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.337702 (E_RNA) where: Base-Base interactions energy: -235.991 where: short stacking energy: -115.888 Base-Backbone interact. energy: -0.293 local terms energy: -130.053391 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -358.852426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.852426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.756240 (E_RNA) where: Base-Base interactions energy: -237.996 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.005 local terms energy: -121.755436 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -353.186055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.186055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.428596 (E_RNA) where: Base-Base interactions energy: -234.082 where: short stacking energy: -112.148 Base-Backbone interact. energy: -0.005 local terms energy: -121.341715 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 2.243 (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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -337.249254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.249254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.476635 (E_RNA) where: Base-Base interactions energy: -227.385 where: short stacking energy: -105.108 Base-Backbone interact. energy: -0.004 local terms energy: -113.087791 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -336.765236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.765236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.488471 (E_RNA) where: Base-Base interactions energy: -223.189 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.424 local terms energy: -115.875358 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -318.960922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.960922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.251353 (E_RNA) where: Base-Base interactions energy: -212.704 where: short stacking energy: -101.498 Base-Backbone interact. energy: 1.127 local terms energy: -107.674456 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -32.840 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -320.621432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.621432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.239645 (E_RNA) where: Base-Base interactions energy: -218.099 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.046 local terms energy: -103.094036 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -33.223 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -400.117292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.117292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.274560 (E_RNA) where: Base-Base interactions energy: -260.582 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.582 local terms energy: -140.110716 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.157 (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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -384.305713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.305713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.490257 (E_RNA) where: Base-Base interactions energy: -253.446 where: short stacking energy: -134.015 Base-Backbone interact. energy: -0.873 local terms energy: -131.170610 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -381.991832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.991832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.127638 (E_RNA) where: Base-Base interactions energy: -248.337 where: short stacking energy: -126.898 Base-Backbone interact. energy: -1.194 local terms energy: -133.596182 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -388.723129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.669310 (E_RNA) where: Base-Base interactions energy: -251.500 where: short stacking energy: -128.594 Base-Backbone interact. energy: -0.905 local terms energy: -137.263600 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -42.111 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -367.438438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.438438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.956828 (E_RNA) where: Base-Base interactions energy: -245.741 where: short stacking energy: -115.795 Base-Backbone interact. energy: -0.035 local terms energy: -122.181129 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -350.412519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.412519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.485353 (E_RNA) where: Base-Base interactions energy: -230.154 where: short stacking energy: -119.556 Base-Backbone interact. energy: -1.046 local terms energy: -120.284851 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -353.631495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.631495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.808530 (E_RNA) where: Base-Base interactions energy: -244.334 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.055 local terms energy: -109.418662 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -348.527210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.527210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.252625 (E_RNA) where: Base-Base interactions energy: -232.814 where: short stacking energy: -102.419 Base-Backbone interact. energy: -0.494 local terms energy: -115.944845 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -329.840140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.840140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.974449 (E_RNA) where: Base-Base interactions energy: -222.191 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.050 local terms energy: -111.733422 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -322.154056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.154056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.977589 (E_RNA) where: Base-Base interactions energy: -221.121 where: short stacking energy: -98.386 Base-Backbone interact. energy: -0.373 local terms energy: -101.483675 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -385.707878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.707878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.515810 (E_RNA) where: Base-Base interactions energy: -260.119 where: short stacking energy: -128.460 Base-Backbone interact. energy: -0.007 local terms energy: -126.389577 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -395.383181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.383181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.255126 (E_RNA) where: Base-Base interactions energy: -256.671 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.423 local terms energy: -139.161817 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -382.503959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.503959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.696036 (E_RNA) where: Base-Base interactions energy: -255.394 where: short stacking energy: -123.368 Base-Backbone interact. energy: -0.283 local terms energy: -128.019354 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -369.085570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.085570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.779918 (E_RNA) where: Base-Base interactions energy: -248.104 where: short stacking energy: -118.987 Base-Backbone interact. energy: -0.007 local terms energy: -121.668972 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -366.151588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.151588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.567075 (E_RNA) where: Base-Base interactions energy: -247.640 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.102 local terms energy: -119.825290 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -360.904999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.904999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.898060 (E_RNA) where: Base-Base interactions energy: -247.964 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.037 local terms energy: -113.897219 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.993 (S_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: 388 Temperature: 1.200000 Total energy: -346.477043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.477043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.711195 (E_RNA) where: Base-Base interactions energy: -228.648 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.000 local terms energy: -118.062314 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -34.002 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: 388 Temperature: 1.250000 Total energy: -339.051316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.051316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.542514 (E_RNA) where: Base-Base interactions energy: -223.429 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.012 local terms energy: -116.100991 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -30.720 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: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -335.797011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.797011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.570800 (E_RNA) where: Base-Base interactions energy: -223.401 where: short stacking energy: -105.617 Base-Backbone interact. energy: 0.450 local terms energy: -115.619147 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 2.774 (S_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: -323.026893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.026893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.329197 (E_RNA) where: Base-Base interactions energy: -208.461 where: short stacking energy: -98.775 Base-Backbone interact. energy: -0.390 local terms energy: -114.478524 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -31.868 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -403.456825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.456825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.876898 (E_RNA) where: Base-Base interactions energy: -265.877 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.751 local terms energy: -138.249345 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -399.481865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.481865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.245605 (E_RNA) where: Base-Base interactions energy: -257.321 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.809 local terms energy: -142.115577 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -389.760436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.760436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.360993 (E_RNA) where: Base-Base interactions energy: -262.002 where: short stacking energy: -128.225 Base-Backbone interact. energy: -0.113 local terms energy: -128.246431 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -39.801 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: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -383.310143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.310143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.460464 (E_RNA) where: Base-Base interactions energy: -260.826 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.528 local terms energy: -122.106309 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -358.418724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.418724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.274517 (E_RNA) where: Base-Base interactions energy: -238.303 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.802 local terms energy: -121.170048 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 1.856 (S_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: 389 Temperature: 1.150000 Total energy: -362.446528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.446528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.044058 (E_RNA) where: Base-Base interactions energy: -243.238 where: short stacking energy: -116.206 Base-Backbone interact. energy: -0.204 local terms energy: -119.601936 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -35.624 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: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -377.902658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.902658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.314677 (E_RNA) where: Base-Base interactions energy: -255.353 where: short stacking energy: -123.344 Base-Backbone interact. energy: -0.701 local terms energy: -122.261017 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -38.030 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: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -337.065759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.065759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.541903 (E_RNA) where: Base-Base interactions energy: -212.246 where: short stacking energy: -105.368 Base-Backbone interact. energy: -0.078 local terms energy: -126.218243 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -335.073568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.073568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.939567 (E_RNA) where: Base-Base interactions energy: -224.059 where: short stacking energy: -113.258 Base-Backbone interact. energy: -0.274 local terms energy: -114.606227 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 3.866 (S_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: -308.878145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.878145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.285764 (E_RNA) where: Base-Base interactions energy: -203.297 where: short stacking energy: -96.979 Base-Backbone interact. energy: 1.038 local terms energy: -107.026155 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -401.346582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.346582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.551965 (E_RNA) where: Base-Base interactions energy: -267.136 where: short stacking energy: -126.320 Base-Backbone interact. energy: -0.000 local terms energy: -134.415868 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -38.531 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -399.539780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.539780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.221832 (E_RNA) where: Base-Base interactions energy: -256.440 where: short stacking energy: -130.219 Base-Backbone interact. energy: -1.479 local terms energy: -142.302858 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -370.774284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.774284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.329635 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -118.822 Base-Backbone interact. energy: -0.487 local terms energy: -127.236131 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -376.443010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.443010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.306581 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -131.871 Base-Backbone interact. energy: -0.083 local terms energy: -125.466787 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.864 (S_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: 390 Temperature: 1.100000 Total energy: -355.575482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.575482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.824287 (E_RNA) where: Base-Base interactions energy: -241.575 where: short stacking energy: -118.855 Base-Backbone interact. energy: -1.532 local terms energy: -112.716880 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -366.309152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.309152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.576492 (E_RNA) where: Base-Base interactions energy: -240.654 where: short stacking energy: -121.290 Base-Backbone interact. energy: -0.002 local terms energy: -125.920753 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -341.349819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.349819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.113300 (E_RNA) where: Base-Base interactions energy: -235.349 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.052 local terms energy: -106.712073 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -353.160174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.160174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.196343 (E_RNA) where: Base-Base interactions energy: -233.763 where: short stacking energy: -116.781 Base-Backbone interact. energy: 0.562 local terms energy: -124.995278 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 5.036 (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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -340.215515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.215515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.692205 (E_RNA) where: Base-Base interactions energy: -229.731 where: short stacking energy: -112.233 Base-Backbone interact. energy: 2.078 local terms energy: -113.038914 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -36.675 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -314.898688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.898688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.646734 (E_RNA) where: Base-Base interactions energy: -205.799 where: short stacking energy: -101.683 Base-Backbone interact. energy: -1.033 local terms energy: -109.814645 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -399.533615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.533615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.510013 (E_RNA) where: Base-Base interactions energy: -273.927 where: short stacking energy: -142.959 Base-Backbone interact. energy: 0.373 local terms energy: -126.955856 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -387.260249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.260249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.576963 (E_RNA) where: Base-Base interactions energy: -255.892 where: short stacking energy: -130.418 Base-Backbone interact. energy: -3.588 local terms energy: -128.097131 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -38.784 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: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -384.666964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.624929 (E_RNA) where: Base-Base interactions energy: -247.427 where: short stacking energy: -122.231 Base-Backbone interact. energy: -0.007 local terms energy: -139.191080 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -375.663938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.663938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.155378 (E_RNA) where: Base-Base interactions energy: -249.848 where: short stacking energy: -115.762 Base-Backbone interact. energy: -1.286 local terms energy: -125.020685 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -35.920 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -355.061208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.061208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.529369 (E_RNA) where: Base-Base interactions energy: -241.249 where: short stacking energy: -109.613 Base-Backbone interact. energy: -0.635 local terms energy: -113.645412 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -28.459 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -353.471228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.471228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.874688 (E_RNA) where: Base-Base interactions energy: -243.014 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.258 local terms energy: -110.602901 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -351.262795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.262795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.647676 (E_RNA) where: Base-Base interactions energy: -237.232 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.628 local terms energy: -114.787018 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -346.486268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.486268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.571017 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -114.110 Base-Backbone interact. energy: -0.099 local terms energy: -116.127826 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -322.699376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.699376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.977176 (E_RNA) where: Base-Base interactions energy: -222.345 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.424 local terms energy: -102.208279 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 2.278 (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: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -322.326876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.326876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.670360 (E_RNA) where: Base-Base interactions energy: -227.140 where: short stacking energy: -94.758 Base-Backbone interact. energy: -0.123 local terms energy: -95.406989 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -397.263473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.263473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.613630 (E_RNA) where: Base-Base interactions energy: -264.337 where: short stacking energy: -140.189 Base-Backbone interact. energy: -0.037 local terms energy: -133.239145 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -40.413 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -395.852285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.852285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.140224 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.001 local terms energy: -126.866214 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -377.336827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.336827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.725230 (E_RNA) where: Base-Base interactions energy: -249.457 where: short stacking energy: -137.473 Base-Backbone interact. energy: -0.548 local terms energy: -128.720368 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -375.526305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.526305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.494379 (E_RNA) where: Base-Base interactions energy: -253.965 where: short stacking energy: -126.023 Base-Backbone interact. energy: -0.203 local terms energy: -122.326165 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -368.165943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.165943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.030759 (E_RNA) where: Base-Base interactions energy: -247.651 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.547 local terms energy: -121.832584 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -366.299218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.299218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.087127 (E_RNA) where: Base-Base interactions energy: -235.012 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.437 local terms energy: -131.638013 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -351.212936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.212936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.787547 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.078 local terms energy: -116.457879 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -342.316425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.316425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.956816 (E_RNA) where: Base-Base interactions energy: -245.420 where: short stacking energy: -116.747 Base-Backbone interact. energy: 0.066 local terms energy: -99.602056 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -340.742302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.742302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.664837 (E_RNA) where: Base-Base interactions energy: -230.729 where: short stacking energy: -114.148 Base-Backbone interact. energy: 0.258 local terms energy: -111.193691 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -320.153944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.153944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.083443 (E_RNA) where: Base-Base interactions energy: -213.440 where: short stacking energy: -101.888 Base-Backbone interact. energy: -0.159 local terms energy: -107.484503 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -399.825608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.825608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.489787 (E_RNA) where: Base-Base interactions energy: -268.976 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.654 local terms energy: -130.859810 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -389.455542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.455542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.935408 (E_RNA) where: Base-Base interactions energy: -250.817 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.003 local terms energy: -139.115237 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -38.812 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: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -393.585029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.585029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.190358 (E_RNA) where: Base-Base interactions energy: -259.170 where: short stacking energy: -127.109 Base-Backbone interact. energy: -2.590 local terms energy: -132.429868 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -373.586918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.586918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.334800 (E_RNA) where: Base-Base interactions energy: -249.669 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.050 local terms energy: -124.616394 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -368.538920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.538920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.141989 (E_RNA) where: Base-Base interactions energy: -245.006 where: short stacking energy: -122.469 Base-Backbone interact. energy: -0.004 local terms energy: -124.132595 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -355.134714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.134714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.729336 (E_RNA) where: Base-Base interactions energy: -245.393 where: short stacking energy: -122.133 Base-Backbone interact. energy: -0.033 local terms energy: -110.303448 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -32.783 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -350.787186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.787186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.123717 (E_RNA) where: Base-Base interactions energy: -236.422 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.232 local terms energy: -114.469625 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -349.363854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.363854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.670676 (E_RNA) where: Base-Base interactions energy: -231.904 where: short stacking energy: -118.137 Base-Backbone interact. energy: -0.941 local terms energy: -117.825114 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 1.307 (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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -332.587765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.587765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.606233 (E_RNA) where: Base-Base interactions energy: -222.063 where: short stacking energy: -117.666 Base-Backbone interact. energy: -1.572 local terms energy: -111.971046 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -31.912 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -307.815947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.815947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.144288 (E_RNA) where: Base-Base interactions energy: -211.389 where: short stacking energy: -101.071 Base-Backbone interact. energy: -0.176 local terms energy: -101.579007 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -400.131548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.131548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.589536 (E_RNA) where: Base-Base interactions energy: -266.910 where: short stacking energy: -132.357 Base-Backbone interact. energy: 0.057 local terms energy: -134.736132 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -400.549183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.549183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.881713 (E_RNA) where: Base-Base interactions energy: -266.095 where: short stacking energy: -129.231 Base-Backbone interact. energy: -0.004 local terms energy: -134.782156 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -380.639435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.639435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.678210 (E_RNA) where: Base-Base interactions energy: -247.131 where: short stacking energy: -129.581 Base-Backbone interact. energy: -0.057 local terms energy: -134.489841 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -368.547998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.547998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.629818 (E_RNA) where: Base-Base interactions energy: -247.543 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.006 local terms energy: -122.080991 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -376.355742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.924275 (E_RNA) where: Base-Base interactions energy: -251.071 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.340 local terms energy: -126.513344 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -352.722825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.722825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.232307 (E_RNA) where: Base-Base interactions energy: -229.172 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.006 local terms energy: -124.053950 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -355.143904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.143904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.471755 (E_RNA) where: Base-Base interactions energy: -235.352 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.215 local terms energy: -119.904562 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -351.949409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.949409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.565285 (E_RNA) where: Base-Base interactions energy: -225.262 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.187 local terms energy: -127.115868 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -326.942541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.942541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.077216 (E_RNA) where: Base-Base interactions energy: -223.684 where: short stacking energy: -109.291 Base-Backbone interact. energy: -0.466 local terms energy: -103.926448 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 1.135 (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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -324.669282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.669282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.056528 (E_RNA) where: Base-Base interactions energy: -213.910 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.032 local terms energy: -112.114875 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -391.873278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.873278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.909848 (E_RNA) where: Base-Base interactions energy: -261.670 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.041 local terms energy: -131.199241 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -390.822160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.822160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.067449 (E_RNA) where: Base-Base interactions energy: -262.430 where: short stacking energy: -123.631 Base-Backbone interact. energy: -1.578 local terms energy: -127.059217 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -374.273065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.273065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.518400 (E_RNA) where: Base-Base interactions energy: -248.733 where: short stacking energy: -130.966 Base-Backbone interact. energy: -1.386 local terms energy: -125.399650 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -371.500022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.500022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.109454 (E_RNA) where: Base-Base interactions energy: -253.074 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.626 local terms energy: -118.409691 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -366.550370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.550370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.538098 (E_RNA) where: Base-Base interactions energy: -246.536 where: short stacking energy: -122.074 Base-Backbone interact. energy: -0.833 local terms energy: -120.168825 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -352.135024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.135024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.890959 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.978 local terms energy: -108.053115 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.756 (S_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: 395 Temperature: 1.200000 Total energy: -347.529454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.529454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.634220 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -97.864 Base-Backbone interact. energy: -0.001 local terms energy: -112.550354 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -327.620235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.620235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.544541 (E_RNA) where: Base-Base interactions energy: -221.094 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.623 local terms energy: -106.828074 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -336.325301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.325301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.675843 (E_RNA) where: Base-Base interactions energy: -222.058 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.208 local terms energy: -115.409574 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -302.995680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.995680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.439359 (E_RNA) where: Base-Base interactions energy: -201.511 where: short stacking energy: -87.846 Base-Backbone interact. energy: 1.098 local terms energy: -104.026656 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -400.811412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.811412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.996916 (E_RNA) where: Base-Base interactions energy: -267.584 where: short stacking energy: -123.910 Base-Backbone interact. energy: -0.114 local terms energy: -133.298003 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -382.221872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.221872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.267780 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -122.320 Base-Backbone interact. energy: -1.070 local terms energy: -129.001337 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -378.875900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.875900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.432311 (E_RNA) where: Base-Base interactions energy: -251.615 where: short stacking energy: -125.116 Base-Backbone interact. energy: -0.001 local terms energy: -127.815667 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -366.749245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.749245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.900311 (E_RNA) where: Base-Base interactions energy: -245.302 where: short stacking energy: -114.000 Base-Backbone interact. energy: -0.505 local terms energy: -122.093299 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -363.122878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.122878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.343859 (E_RNA) where: Base-Base interactions energy: -251.108 where: short stacking energy: -116.043 Base-Backbone interact. energy: -0.248 local terms energy: -111.987901 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -360.205998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.205998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.252307 (E_RNA) where: Base-Base interactions energy: -248.336 where: short stacking energy: -112.824 Base-Backbone interact. energy: -0.078 local terms energy: -111.838276 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -28.123 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -355.827528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.827528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.606066 (E_RNA) where: Base-Base interactions energy: -239.339 where: short stacking energy: -109.862 Base-Backbone interact. energy: -0.786 local terms energy: -116.480592 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -329.886996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.886996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.528085 (E_RNA) where: Base-Base interactions energy: -233.047 where: short stacking energy: -105.927 Base-Backbone interact. energy: -0.102 local terms energy: -97.379246 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -313.675990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.675990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.787975 (E_RNA) where: Base-Base interactions energy: -212.227 where: short stacking energy: -104.815 Base-Backbone interact. energy: -2.684 local terms energy: -99.877496 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 1.112 (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: 396 Temperature: 1.350000 Total energy: -316.212116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.212116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.084153 (E_RNA) where: Base-Base interactions energy: -218.976 where: short stacking energy: -105.547 Base-Backbone interact. energy: -0.172 local terms energy: -98.936252 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 1.872 (S_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: 397 Temperature: 0.900000 Total energy: -395.203348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.203348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.463887 (E_RNA) where: Base-Base interactions energy: -265.133 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.505 local terms energy: -129.825756 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -390.641259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.641259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.029189 (E_RNA) where: Base-Base interactions energy: -255.405 where: short stacking energy: -128.508 Base-Backbone interact. energy: -1.004 local terms energy: -134.620017 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -35.415 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: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -383.995224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.995224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.832479 (E_RNA) where: Base-Base interactions energy: -261.264 where: short stacking energy: -124.178 Base-Backbone interact. energy: -0.341 local terms energy: -124.227966 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -386.961884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.961884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.781979 (E_RNA) where: Base-Base interactions energy: -261.189 where: short stacking energy: -131.739 Base-Backbone interact. energy: -0.139 local terms energy: -126.454220 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.820 (S_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: 397 Temperature: 1.100000 Total energy: -355.636984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.636984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.080114 (E_RNA) where: Base-Base interactions energy: -237.844 where: short stacking energy: -111.910 Base-Backbone interact. energy: 0.843 local terms energy: -119.079059 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -353.893912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.893912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.966995 (E_RNA) where: Base-Base interactions energy: -236.102 where: short stacking energy: -108.106 Base-Backbone interact. energy: -0.039 local terms energy: -118.825838 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -350.253895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.253895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.230528 (E_RNA) where: Base-Base interactions energy: -240.376 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.713 local terms energy: -110.141462 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.977 (S_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: 397 Temperature: 1.250000 Total energy: -331.518389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.518389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.845967 (E_RNA) where: Base-Base interactions energy: -229.022 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.724 local terms energy: -103.099772 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -325.633524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.633524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.544855 (E_RNA) where: Base-Base interactions energy: -219.399 where: short stacking energy: -108.403 Base-Backbone interact. energy: 1.892 local terms energy: -109.037569 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -311.271664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.271664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.814619 (E_RNA) where: Base-Base interactions energy: -214.553 where: short stacking energy: -102.626 Base-Backbone interact. energy: -0.226 local terms energy: -98.036210 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -397.302140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.302140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.394176 (E_RNA) where: Base-Base interactions energy: -265.528 where: short stacking energy: -125.276 Base-Backbone interact. energy: -0.022 local terms energy: -131.844452 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -390.901854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.901854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.517403 (E_RNA) where: Base-Base interactions energy: -260.548 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.263 local terms energy: -130.706249 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -387.504050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.504050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.279990 (E_RNA) where: Base-Base interactions energy: -254.745 where: short stacking energy: -132.033 Base-Backbone interact. energy: 0.188 local terms energy: -133.722846 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -367.150312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.150312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.380273 (E_RNA) where: Base-Base interactions energy: -245.153 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.123 local terms energy: -124.103963 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 2.230 (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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -370.483625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.483625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.762693 (E_RNA) where: Base-Base interactions energy: -251.055 where: short stacking energy: -117.489 Base-Backbone interact. energy: 0.181 local terms energy: -120.888976 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -348.702856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.702856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.951605 (E_RNA) where: Base-Base interactions energy: -234.840 where: short stacking energy: -106.329 Base-Backbone interact. energy: -0.337 local terms energy: -113.774504 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -336.292673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.292673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.670159 (E_RNA) where: Base-Base interactions energy: -235.485 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.928 local terms energy: -101.256965 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -330.852977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.852977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.551318 (E_RNA) where: Base-Base interactions energy: -221.915 where: short stacking energy: -99.887 Base-Backbone interact. energy: -0.208 local terms energy: -109.428685 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -334.067645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.067645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.422873 (E_RNA) where: Base-Base interactions energy: -227.270 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.198 local terms energy: -107.954974 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -330.586303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.586303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.980450 (E_RNA) where: Base-Base interactions energy: -232.962 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.392 local terms energy: -97.627006 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -384.162076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.162076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.946293 (E_RNA) where: Base-Base interactions energy: -252.114 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.977 local terms energy: -131.854862 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -396.616870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.616870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.829480 (E_RNA) where: Base-Base interactions energy: -257.104 where: short stacking energy: -132.205 Base-Backbone interact. energy: 0.262 local terms energy: -140.987460 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -383.874487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.874487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.745719 (E_RNA) where: Base-Base interactions energy: -258.008 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.010 local terms energy: -126.727929 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -365.725087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.725087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.764936 (E_RNA) where: Base-Base interactions energy: -246.664 where: short stacking energy: -117.004 Base-Backbone interact. energy: -0.141 local terms energy: -118.960073 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -31.467 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: 399 Temperature: 1.100000 Total energy: -368.261649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.261649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.971443 (E_RNA) where: Base-Base interactions energy: -240.669 where: short stacking energy: -118.425 Base-Backbone interact. energy: -0.696 local terms energy: -128.605930 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 1.710 (S_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: 399 Temperature: 1.150000 Total energy: -361.865170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.865170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.182456 (E_RNA) where: Base-Base interactions energy: -241.515 where: short stacking energy: -120.080 Base-Backbone interact. energy: -1.139 local terms energy: -120.528591 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 1.317 (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: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -342.585211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.585211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.238827 (E_RNA) where: Base-Base interactions energy: -224.105 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.504 local terms energy: -118.629311 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -332.586952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.586952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.196382 (E_RNA) where: Base-Base interactions energy: -220.594 where: short stacking energy: -111.469 Base-Backbone interact. energy: 0.323 local terms energy: -112.925542 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -322.957618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.957618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.510942 (E_RNA) where: Base-Base interactions energy: -213.632 where: short stacking energy: -103.301 Base-Backbone interact. energy: -0.006 local terms energy: -109.872505 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -320.628691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.628691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.230908 (E_RNA) where: Base-Base interactions energy: -217.200 where: short stacking energy: -97.948 Base-Backbone interact. energy: -0.256 local terms energy: -104.774094 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -395.056765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.056765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.570668 (E_RNA) where: Base-Base interactions energy: -257.777 where: short stacking energy: -125.913 Base-Backbone interact. energy: -0.090 local terms energy: -137.703711 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -381.287834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.287834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.800045 (E_RNA) where: Base-Base interactions energy: -253.710 where: short stacking energy: -122.821 Base-Backbone interact. energy: -0.159 local terms energy: -127.930830 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -34.828 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: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -382.940444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.940444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.702896 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -123.561 Base-Backbone interact. energy: -0.056 local terms energy: -133.104433 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -379.986957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.986957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.340503 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -121.565 Base-Backbone interact. energy: -0.702 local terms energy: -125.287528 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -33.248 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: 400 Temperature: 1.100000 Total energy: -364.277941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.277941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.349732 (E_RNA) where: Base-Base interactions energy: -245.515 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.030 local terms energy: -119.804465 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -357.248254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.248254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.234990 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.298 local terms energy: -110.125177 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.987 (S_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: 400 Temperature: 1.200000 Total energy: -337.503671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.503671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.632876 (E_RNA) where: Base-Base interactions energy: -216.350 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.507 local terms energy: -120.776316 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -32.072 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: 400 Temperature: 1.250000 Total energy: -318.173014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.173014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.637916 (E_RNA) where: Base-Base interactions energy: -214.651 where: short stacking energy: -102.438 Base-Backbone interact. energy: 0.370 local terms energy: -107.357221 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -328.956524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.491805 (E_RNA) where: Base-Base interactions energy: -225.851 where: short stacking energy: -109.211 Base-Backbone interact. energy: -0.065 local terms energy: -104.575802 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -321.079212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.079212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.891750 (E_RNA) where: Base-Base interactions energy: -210.935 where: short stacking energy: -98.428 Base-Backbone interact. energy: -1.108 local terms energy: -112.849249 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -388.387665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.387665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.952283 (E_RNA) where: Base-Base interactions energy: -254.302 where: short stacking energy: -127.495 Base-Backbone interact. energy: -0.778 local terms energy: -133.872485 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -388.069767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.069767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.723421 (E_RNA) where: Base-Base interactions energy: -251.678 where: short stacking energy: -120.196 Base-Backbone interact. energy: 0.460 local terms energy: -138.505814 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -375.578010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.578010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.368413 (E_RNA) where: Base-Base interactions energy: -253.747 where: short stacking energy: -122.854 Base-Backbone interact. energy: -0.029 local terms energy: -122.592847 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -377.192875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.192875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.443011 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.423 local terms energy: -125.506120 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -367.348496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.348496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.561040 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -117.988 Base-Backbone interact. energy: -0.617 local terms energy: -122.145630 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -351.090945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.090945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.480357 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -104.450 Base-Backbone interact. energy: -0.560 local terms energy: -120.222854 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -358.595401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.595401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.558195 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -115.761 Base-Backbone interact. energy: -1.042 local terms energy: -118.358731 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 1.963 (S_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: 401 Temperature: 1.250000 Total energy: -338.271220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.271220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.515911 (E_RNA) where: Base-Base interactions energy: -231.334 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.269 local terms energy: -108.913373 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -314.555469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.555469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.400380 (E_RNA) where: Base-Base interactions energy: -203.615 where: short stacking energy: -99.124 Base-Backbone interact. energy: -1.245 local terms energy: -114.539776 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 4.845 (S_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: 401 Temperature: 1.350000 Total energy: -337.704097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.704097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.999820 (E_RNA) where: Base-Base interactions energy: -227.055 where: short stacking energy: -113.654 Base-Backbone interact. energy: 1.188 local terms energy: -116.132784 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -398.317339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.317339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.622350 (E_RNA) where: Base-Base interactions energy: -267.854 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.871 local terms energy: -130.897186 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -385.393373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.393373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.272300 (E_RNA) where: Base-Base interactions energy: -258.478 where: short stacking energy: -134.310 Base-Backbone interact. energy: -0.043 local terms energy: -127.750941 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -375.270268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.270268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.404398 (E_RNA) where: Base-Base interactions energy: -250.777 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.002 local terms energy: -124.625519 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -32.031 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -377.688888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.688888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.049434 (E_RNA) where: Base-Base interactions energy: -250.737 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.032 local terms energy: -127.280355 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -35.930 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: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -351.732245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.732245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.414495 (E_RNA) where: Base-Base interactions energy: -231.548 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.091 local terms energy: -120.776097 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -351.293418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.293418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.145155 (E_RNA) where: Base-Base interactions energy: -237.788 where: short stacking energy: -118.580 Base-Backbone interact. energy: -0.007 local terms energy: -114.350764 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -357.512966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.512966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.852000 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -115.134 Base-Backbone interact. energy: -0.199 local terms energy: -111.825702 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -32.496 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -347.075908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.075908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.742788 (E_RNA) where: Base-Base interactions energy: -228.869 where: short stacking energy: -104.918 Base-Backbone interact. energy: -0.054 local terms energy: -119.819929 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 1.667 (S_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: 402 Temperature: 1.300000 Total energy: -343.083859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.083859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.735143 (E_RNA) where: Base-Base interactions energy: -229.933 where: short stacking energy: -95.140 Base-Backbone interact. energy: -0.765 local terms energy: -113.037109 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -321.897865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.897865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.924653 (E_RNA) where: Base-Base interactions energy: -220.692 where: short stacking energy: -111.186 Base-Backbone interact. energy: 0.295 local terms energy: -103.527296 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -390.675532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.675532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998400 (E_RNA) where: Base-Base interactions energy: -259.071 where: short stacking energy: -127.368 Base-Backbone interact. energy: -0.023 local terms energy: -131.904864 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -40.568 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: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -406.509008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.509008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.031367 (E_RNA) where: Base-Base interactions energy: -269.926 where: short stacking energy: -138.291 Base-Backbone interact. energy: -2.504 local terms energy: -134.600931 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -41.697 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: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -389.364921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.364921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.614668 (E_RNA) where: Base-Base interactions energy: -253.945 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.493 local terms energy: -136.177406 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -375.144589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.144589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.367072 (E_RNA) where: Base-Base interactions energy: -251.565 where: short stacking energy: -123.807 Base-Backbone interact. energy: -1.051 local terms energy: -123.750842 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -360.810598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.810598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.131457 (E_RNA) where: Base-Base interactions energy: -242.130 where: short stacking energy: -122.145 Base-Backbone interact. energy: -0.218 local terms energy: -118.783257 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -360.323404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.061074 (E_RNA) where: Base-Base interactions energy: -230.837 where: short stacking energy: -121.287 Base-Backbone interact. energy: -0.490 local terms energy: -129.734000 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -37.290 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -352.459362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.459362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.804157 (E_RNA) where: Base-Base interactions energy: -245.181 where: short stacking energy: -111.524 Base-Backbone interact. energy: -0.018 local terms energy: -107.604798 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -344.670733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.670733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.445368 (E_RNA) where: Base-Base interactions energy: -236.865 where: short stacking energy: -119.667 Base-Backbone interact. energy: 0.296 local terms energy: -108.875611 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -340.745241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.745241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.784873 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -120.390 Base-Backbone interact. energy: -0.586 local terms energy: -108.592515 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 2.040 (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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -318.236904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.236904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.030351 (E_RNA) where: Base-Base interactions energy: -213.186 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.103 local terms energy: -106.741411 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -393.227432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.227432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.301894 (E_RNA) where: Base-Base interactions energy: -263.930 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.038 local terms energy: -129.333710 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -38.151 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: 404 Temperature: 0.950000 Total energy: -392.272609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.272609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.897411 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.199 local terms energy: -130.335880 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -394.438224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.438224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.045570 (E_RNA) where: Base-Base interactions energy: -261.912 where: short stacking energy: -134.368 Base-Backbone interact. energy: -1.334 local terms energy: -131.799795 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -374.121453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.121453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.266473 (E_RNA) where: Base-Base interactions energy: -254.470 where: short stacking energy: -130.537 Base-Backbone interact. energy: -0.485 local terms energy: -120.312031 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -373.660396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.660396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.887427 (E_RNA) where: Base-Base interactions energy: -247.110 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.783 local terms energy: -126.994544 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -347.095682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.095682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.814278 (E_RNA) where: Base-Base interactions energy: -234.215 where: short stacking energy: -117.551 Base-Backbone interact. energy: -0.010 local terms energy: -114.589523 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -346.903037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.903037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.039380 (E_RNA) where: Base-Base interactions energy: -225.944 where: short stacking energy: -99.979 Base-Backbone interact. energy: -0.302 local terms energy: -121.793823 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 1.136 (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: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -351.210447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.210447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.611534 (E_RNA) where: Base-Base interactions energy: -237.086 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.368 local terms energy: -115.157086 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -349.584465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.584465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.815958 (E_RNA) where: Base-Base interactions energy: -231.418 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.395 local terms energy: -122.002311 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 4.231 (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: 404 Temperature: 1.350000 Total energy: -320.604074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.604074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.250689 (E_RNA) where: Base-Base interactions energy: -217.373 where: short stacking energy: -109.685 Base-Backbone interact. energy: -0.004 local terms energy: -104.873899 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -398.265711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.265711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.493832 (E_RNA) where: Base-Base interactions energy: -262.168 where: short stacking energy: -128.697 Base-Backbone interact. energy: -1.973 local terms energy: -135.352505 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -388.530715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.530715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.737888 (E_RNA) where: Base-Base interactions energy: -261.135 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.351 local terms energy: -128.250946 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 1.207 (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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -383.996780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.996780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.708283 (E_RNA) where: Base-Base interactions energy: -256.601 where: short stacking energy: -127.608 Base-Backbone interact. energy: -1.209 local terms energy: -126.897524 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -380.772574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.772574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.412015 (E_RNA) where: Base-Base interactions energy: -256.144 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.295 local terms energy: -125.972245 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 1.639 (S_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: -362.847091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.847091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.909211 (E_RNA) where: Base-Base interactions energy: -249.594 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.390 local terms energy: -114.925296 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -356.429851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.429851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.918135 (E_RNA) where: Base-Base interactions energy: -245.082 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.008 local terms energy: -111.828345 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -32.703 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: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -336.606612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.606612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.447375 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -104.700 Base-Backbone interact. energy: 0.375 local terms energy: -112.408327 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -339.355090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.355090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.441373 (E_RNA) where: Base-Base interactions energy: -226.814 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.068 local terms energy: -113.559280 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -322.108047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.108047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.660633 (E_RNA) where: Base-Base interactions energy: -207.033 where: short stacking energy: -89.328 Base-Backbone interact. energy: -0.103 local terms energy: -117.524315 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -298.456936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.456936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.343154 (E_RNA) where: Base-Base interactions energy: -204.527 where: short stacking energy: -93.207 Base-Backbone interact. energy: 0.056 local terms energy: -94.871909 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -387.689028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.689028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.458031 (E_RNA) where: Base-Base interactions energy: -255.009 where: short stacking energy: -127.700 Base-Backbone interact. energy: -0.449 local terms energy: -133.000009 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -392.639147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.639147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.001392 (E_RNA) where: Base-Base interactions energy: -258.488 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.034 local terms energy: -134.480071 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -41.717 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -378.522282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.522282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.858486 (E_RNA) where: Base-Base interactions energy: -253.557 where: short stacking energy: -124.338 Base-Backbone interact. energy: -1.048 local terms energy: -124.253121 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -374.631275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.631275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.607438 (E_RNA) where: Base-Base interactions energy: -246.201 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.177 local terms energy: -129.229042 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -374.131211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.131211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.172799 (E_RNA) where: Base-Base interactions energy: -260.461 where: short stacking energy: -130.008 Base-Backbone interact. energy: -0.493 local terms energy: -113.218797 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -34.222 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: 406 Temperature: 1.150000 Total energy: -358.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.733384 (E_RNA) where: Base-Base interactions energy: -240.777 where: short stacking energy: -120.574 Base-Backbone interact. energy: 1.551 local terms energy: -120.507302 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.917 (S_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: 406 Temperature: 1.200000 Total energy: -345.985250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.985250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.363403 (E_RNA) where: Base-Base interactions energy: -227.092 where: short stacking energy: -111.373 Base-Backbone interact. energy: -0.509 local terms energy: -119.762439 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 1.378 (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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -340.850602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.152650 (E_RNA) where: Base-Base interactions energy: -229.567 where: short stacking energy: -119.958 Base-Backbone interact. energy: -0.640 local terms energy: -111.945098 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 1.302 (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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -311.868950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.868950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.370456 (E_RNA) where: Base-Base interactions energy: -211.406 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.331 local terms energy: -100.633337 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -313.526620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.526620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.151280 (E_RNA) where: Base-Base interactions energy: -223.749 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.865 local terms energy: -92.537348 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -384.720377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.720377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.406258 (E_RNA) where: Base-Base interactions energy: -259.206 where: short stacking energy: -127.225 Base-Backbone interact. energy: -0.040 local terms energy: -126.159864 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -383.754219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.754219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.938420 (E_RNA) where: Base-Base interactions energy: -256.683 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.646 local terms energy: -126.609955 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -383.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.545091 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -116.645 Base-Backbone interact. energy: -0.187 local terms energy: -132.409528 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -367.666116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.666116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.820437 (E_RNA) where: Base-Base interactions energy: -238.184 where: short stacking energy: -117.892 Base-Backbone interact. energy: -0.638 local terms energy: -129.998690 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -367.578931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.578931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.482352 (E_RNA) where: Base-Base interactions energy: -244.045 where: short stacking energy: -127.326 Base-Backbone interact. energy: 0.698 local terms energy: -126.135685 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -360.457125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.457125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.436010 (E_RNA) where: Base-Base interactions energy: -245.253 where: short stacking energy: -123.020 Base-Backbone interact. energy: -0.230 local terms energy: -115.952378 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -360.857605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.857605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.013095 (E_RNA) where: Base-Base interactions energy: -236.779 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.036 local terms energy: -125.198007 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -338.535332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.535332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.469893 (E_RNA) where: Base-Base interactions energy: -227.748 where: short stacking energy: -106.370 Base-Backbone interact. energy: -0.007 local terms energy: -111.715769 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -309.332670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.332670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.378582 (E_RNA) where: Base-Base interactions energy: -197.373 where: short stacking energy: -85.038 Base-Backbone interact. energy: -1.259 local terms energy: -113.746178 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -307.390366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.390366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.634604 (E_RNA) where: Base-Base interactions energy: -205.981 where: short stacking energy: -98.675 Base-Backbone interact. energy: 1.004 local terms energy: -104.657778 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -401.786089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.786089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.726917 (E_RNA) where: Base-Base interactions energy: -269.646 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.702 local terms energy: -132.379009 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -393.452013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.452013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.901116 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.012 local terms energy: -131.713231 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -387.454608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.454608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.706000 (E_RNA) where: Base-Base interactions energy: -263.051 where: short stacking energy: -133.210 Base-Backbone interact. energy: -0.079 local terms energy: -124.576587 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -375.795480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.795480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.509565 (E_RNA) where: Base-Base interactions energy: -247.528 where: short stacking energy: -110.693 Base-Backbone interact. energy: -0.000 local terms energy: -128.981508 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -363.345742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.345742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.788991 (E_RNA) where: Base-Base interactions energy: -246.405 where: short stacking energy: -123.180 Base-Backbone interact. energy: -0.031 local terms energy: -118.353098 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.443 (S_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: -357.933928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.933928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.241923 (E_RNA) where: Base-Base interactions energy: -241.904 where: short stacking energy: -116.329 Base-Backbone interact. energy: -0.117 local terms energy: -117.220711 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -344.176633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.176633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.276268 (E_RNA) where: Base-Base interactions energy: -227.011 where: short stacking energy: -111.491 Base-Backbone interact. energy: -0.034 local terms energy: -119.231480 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 2.100 (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: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -360.239898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.239898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.594390 (E_RNA) where: Base-Base interactions energy: -236.867 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.069 local terms energy: -123.658476 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -38.324 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: 408 Temperature: 1.300000 Total energy: -329.881132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.881132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.354980 (E_RNA) where: Base-Base interactions energy: -222.342 where: short stacking energy: -110.399 Base-Backbone interact. energy: -0.039 local terms energy: -107.974257 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -298.913577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.913577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.067245 (E_RNA) where: Base-Base interactions energy: -210.626 where: short stacking energy: -98.078 Base-Backbone interact. energy: -0.052 local terms energy: -91.389412 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 3.154 (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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -397.865645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.865645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.329985 (E_RNA) where: Base-Base interactions energy: -265.096 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.002 local terms energy: -134.232330 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 1.464 (S_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: 409 Temperature: 0.950000 Total energy: -391.586359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.586359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.021013 (E_RNA) where: Base-Base interactions energy: -262.801 where: short stacking energy: -134.626 Base-Backbone interact. energy: -0.285 local terms energy: -129.935441 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -369.484267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.484267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.866075 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -125.609 Base-Backbone interact. energy: -0.173 local terms energy: -120.884881 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -381.033866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.033866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.939387 (E_RNA) where: Base-Base interactions energy: -256.063 where: short stacking energy: -132.083 Base-Backbone interact. energy: -0.199 local terms energy: -126.677546 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -375.508999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.508999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.282159 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -124.320 Base-Backbone interact. energy: -0.866 local terms energy: -128.943602 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -359.002419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.002419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.437054 (E_RNA) where: Base-Base interactions energy: -235.536 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.011 local terms energy: -125.889922 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -353.878039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.878039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.048189 (E_RNA) where: Base-Base interactions energy: -236.348 where: short stacking energy: -110.714 Base-Backbone interact. energy: -0.101 local terms energy: -117.599579 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -340.384313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.384313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.881283 (E_RNA) where: Base-Base interactions energy: -230.307 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.640 local terms energy: -110.933893 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -334.381423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.381423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.982024 (E_RNA) where: Base-Base interactions energy: -223.722 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.223 local terms energy: -111.037450 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -324.268056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.475663 (E_RNA) where: Base-Base interactions energy: -214.992 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.764 local terms energy: -110.719617 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -392.115659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.115659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.606607 (E_RNA) where: Base-Base interactions energy: -254.722 where: short stacking energy: -124.987 Base-Backbone interact. energy: -1.558 local terms energy: -136.326569 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -37.993 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: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -395.740138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.740138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.943778 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -141.524 Base-Backbone interact. energy: -0.919 local terms energy: -130.293777 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -386.912574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.912574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.226347 (E_RNA) where: Base-Base interactions energy: -260.576 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.005 local terms energy: -126.645265 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -376.994960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.994960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.906795 (E_RNA) where: Base-Base interactions energy: -250.269 where: short stacking energy: -126.431 Base-Backbone interact. energy: -2.602 local terms energy: -126.035279 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -372.990399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.990399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.313893 (E_RNA) where: Base-Base interactions energy: -248.422 where: short stacking energy: -120.148 Base-Backbone interact. energy: -0.618 local terms energy: -124.274038 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -344.728058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.728058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.555048 (E_RNA) where: Base-Base interactions energy: -245.200 where: short stacking energy: -116.868 Base-Backbone interact. energy: -0.115 local terms energy: -100.239746 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -344.876427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.876427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.218900 (E_RNA) where: Base-Base interactions energy: -228.944 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.196 local terms energy: -118.079105 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -335.767884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.767884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.176592 (E_RNA) where: Base-Base interactions energy: -231.793 where: short stacking energy: -104.480 Base-Backbone interact. energy: -0.339 local terms energy: -104.045041 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -337.979578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.979578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.746934 (E_RNA) where: Base-Base interactions energy: -219.259 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.425 local terms energy: -119.063362 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -326.387851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.387851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.418726 (E_RNA) where: Base-Base interactions energy: -220.156 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.180 local terms energy: -107.082441 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 1.031 (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: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -392.385530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.385530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.606867 (E_RNA) where: Base-Base interactions energy: -261.397 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.063 local terms energy: -131.146649 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -392.608222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.608222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.461889 (E_RNA) where: Base-Base interactions energy: -262.585 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.470 local terms energy: -130.407016 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.854 (S_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: -384.972836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.972836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.486015 (E_RNA) where: Base-Base interactions energy: -259.877 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.232 local terms energy: -126.376805 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -371.376357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.376357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.917422 (E_RNA) where: Base-Base interactions energy: -246.263 where: short stacking energy: -120.396 Base-Backbone interact. energy: -1.099 local terms energy: -124.554689 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -364.139733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.139733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.404733 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.335 local terms energy: -116.922874 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -29.963 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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -373.175050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.175050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.402345 (E_RNA) where: Base-Base interactions energy: -251.583 where: short stacking energy: -117.986 Base-Backbone interact. energy: -0.041 local terms energy: -121.778408 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -31.276 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -357.951371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.951371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.074805 (E_RNA) where: Base-Base interactions energy: -238.528 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.628 local terms energy: -118.918331 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -344.736273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.736273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.165477 (E_RNA) where: Base-Base interactions energy: -230.426 where: short stacking energy: -112.304 Base-Backbone interact. energy: -0.595 local terms energy: -114.144224 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -321.521853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.521853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.843223 (E_RNA) where: Base-Base interactions energy: -224.144 where: short stacking energy: -99.562 Base-Backbone interact. energy: -0.153 local terms energy: -97.546203 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -305.632447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.632447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.364461 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -87.614 Base-Backbone interact. energy: -0.254 local terms energy: -114.734166 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -405.499309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.499309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.672481 (E_RNA) where: Base-Base interactions energy: -269.199 where: short stacking energy: -133.615 Base-Backbone interact. energy: -1.125 local terms energy: -135.348934 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -36.955 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -392.408441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.408441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.679249 (E_RNA) where: Base-Base interactions energy: -262.775 where: short stacking energy: -128.519 Base-Backbone interact. energy: -0.031 local terms energy: -130.872654 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -376.573192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.573192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.878163 (E_RNA) where: Base-Base interactions energy: -257.924 where: short stacking energy: -128.374 Base-Backbone interact. energy: -0.024 local terms energy: -118.929669 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -376.885965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.885965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024404 (E_RNA) where: Base-Base interactions energy: -254.105 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.321 local terms energy: -122.598804 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -39.975 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -374.245474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.245474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.534450 (E_RNA) where: Base-Base interactions energy: -257.883 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.537 local terms energy: -116.114712 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -353.682722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.682722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.101623 (E_RNA) where: Base-Base interactions energy: -231.422 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.463 local terms energy: -122.216707 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -32.720 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: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -358.640844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.640844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.989091 (E_RNA) where: Base-Base interactions energy: -237.500 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.385 local terms energy: -122.103635 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 1.348 (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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -336.922403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.922403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.483857 (E_RNA) where: Base-Base interactions energy: -226.803 where: short stacking energy: -107.236 Base-Backbone interact. energy: -0.305 local terms energy: -110.375174 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -314.450730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.450730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.314602 (E_RNA) where: Base-Base interactions energy: -202.326 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.589 local terms energy: -112.400452 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.864 (S_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: 412 Temperature: 1.350000 Total energy: -321.403186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.403186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.609854 (E_RNA) where: Base-Base interactions energy: -208.996 where: short stacking energy: -108.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.580554 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 2.207 (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: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -403.120453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.120453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.635879 (E_RNA) where: Base-Base interactions energy: -265.337 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.577 local terms energy: -137.721812 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -395.230497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.230497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.271382 (E_RNA) where: Base-Base interactions energy: -261.883 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.679 local terms energy: -132.708712 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -38.545 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -378.018902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.018902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.410845 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -122.326 Base-Backbone interact. energy: -0.006 local terms energy: -121.561433 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -375.177879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.177879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.344465 (E_RNA) where: Base-Base interactions energy: -243.477 where: short stacking energy: -124.558 Base-Backbone interact. energy: -0.010 local terms energy: -132.857597 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -375.357314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.357314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.026692 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.062 local terms energy: -126.083646 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -356.070015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.070015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.255108 (E_RNA) where: Base-Base interactions energy: -237.653 where: short stacking energy: -113.211 Base-Backbone interact. energy: 0.286 local terms energy: -119.888275 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -351.452019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.452019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.791836 (E_RNA) where: Base-Base interactions energy: -235.563 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.241 local terms energy: -115.987773 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -33.024 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -335.302179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.302179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.572532 (E_RNA) where: Base-Base interactions energy: -218.452 where: short stacking energy: -107.409 Base-Backbone interact. energy: -0.024 local terms energy: -117.096802 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -32.132 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -324.354909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.354909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.102789 (E_RNA) where: Base-Base interactions energy: -216.725 where: short stacking energy: -97.237 Base-Backbone interact. energy: -0.403 local terms energy: -108.974863 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 1.748 (S_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: 413 Temperature: 1.350000 Total energy: -321.569099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.569099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.064302 (E_RNA) where: Base-Base interactions energy: -211.772 where: short stacking energy: -106.076 Base-Backbone interact. energy: -1.125 local terms energy: -110.167930 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -393.616920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.616920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.037739 (E_RNA) where: Base-Base interactions energy: -259.147 where: short stacking energy: -130.888 Base-Backbone interact. energy: -0.315 local terms energy: -134.575221 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -40.156 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -391.357364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.357364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.398652 (E_RNA) where: Base-Base interactions energy: -256.633 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.625 local terms energy: -134.139915 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -380.503257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.503257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.344424 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -135.936 Base-Backbone interact. energy: -0.068 local terms energy: -119.739094 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -377.073815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.460940 (E_RNA) where: Base-Base interactions energy: -256.260 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.604 local terms energy: -121.597562 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -356.171129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.171129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.958130 (E_RNA) where: Base-Base interactions energy: -241.180 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.518 local terms energy: -115.259714 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -340.334598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.334598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.984021 (E_RNA) where: Base-Base interactions energy: -237.975 where: short stacking energy: -105.934 Base-Backbone interact. energy: -0.123 local terms energy: -102.886402 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -353.746800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.746800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.385939 (E_RNA) where: Base-Base interactions energy: -235.696 where: short stacking energy: -116.404 Base-Backbone interact. energy: -0.673 local terms energy: -118.016961 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -330.105213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.105213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.123569 (E_RNA) where: Base-Base interactions energy: -215.079 where: short stacking energy: -103.560 Base-Backbone interact. energy: -0.132 local terms energy: -116.912620 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 2.018 (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: 414 Temperature: 1.300000 Total energy: -321.909471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.909471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.329148 (E_RNA) where: Base-Base interactions energy: -214.699 where: short stacking energy: -105.088 Base-Backbone interact. energy: -1.290 local terms energy: -107.340385 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 1.420 (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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -320.208485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.208485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.017120 (E_RNA) where: Base-Base interactions energy: -220.219 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.361 local terms energy: -101.437709 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. 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: -397.127933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.127933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.831797 (E_RNA) where: Base-Base interactions energy: -254.117 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.987 local terms energy: -142.728218 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -381.033363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.033363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.276131 (E_RNA) where: Base-Base interactions energy: -265.546 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.030 local terms energy: -115.700330 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -381.730471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.730471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.667942 (E_RNA) where: Base-Base interactions energy: -259.373 where: short stacking energy: -132.170 Base-Backbone interact. energy: 0.060 local terms energy: -123.355019 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. 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: -380.004932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.004932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731757 (E_RNA) where: Base-Base interactions energy: -251.831 where: short stacking energy: -129.081 Base-Backbone interact. energy: -0.057 local terms energy: -128.844108 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -362.271346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.271346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.625764 (E_RNA) where: Base-Base interactions energy: -236.530 where: short stacking energy: -114.181 Base-Backbone interact. energy: 0.167 local terms energy: -126.262762 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -362.470281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.470281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.915540 (E_RNA) where: Base-Base interactions energy: -236.261 where: short stacking energy: -112.471 Base-Backbone interact. energy: 0.067 local terms energy: -127.721792 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -359.947202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.947202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.035441 (E_RNA) where: Base-Base interactions energy: -233.001 where: short stacking energy: -112.361 Base-Backbone interact. energy: -0.325 local terms energy: -127.709060 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 1.088 (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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -338.510453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.510453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.096428 (E_RNA) where: Base-Base interactions energy: -220.153 where: short stacking energy: -103.278 Base-Backbone interact. energy: -0.661 local terms energy: -118.282481 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -325.172500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.172500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.827568 (E_RNA) where: Base-Base interactions energy: -223.407 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.678 local terms energy: -104.742960 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -317.751114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.751114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.972851 (E_RNA) where: Base-Base interactions energy: -214.444 where: short stacking energy: -95.741 Base-Backbone interact. energy: -0.018 local terms energy: -103.511062 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -32.745 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -397.560219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.560219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.991409 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.444 local terms energy: -132.161712 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -395.667517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.667517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.427490 (E_RNA) where: Base-Base interactions energy: -254.908 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.461 local terms energy: -141.058425 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -40.635 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -380.688572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.688572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.424789 (E_RNA) where: Base-Base interactions energy: -251.281 where: short stacking energy: -123.996 Base-Backbone interact. energy: -0.011 local terms energy: -130.133057 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -366.106348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.106348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.331725 (E_RNA) where: Base-Base interactions energy: -243.495 where: short stacking energy: -129.275 Base-Backbone interact. energy: -0.018 local terms energy: -124.817885 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 2.225 (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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -367.816128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.816128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.113100 (E_RNA) where: Base-Base interactions energy: -240.129 where: short stacking energy: -115.284 Base-Backbone interact. energy: -0.003 local terms energy: -127.981779 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -365.768882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.768882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.536742 (E_RNA) where: Base-Base interactions energy: -234.214 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.598 local terms energy: -132.723887 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -339.733045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.733045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.303212 (E_RNA) where: Base-Base interactions energy: -224.923 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.716 local terms energy: -116.665076 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -343.150135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.150135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.369236 (E_RNA) where: Base-Base interactions energy: -232.628 where: short stacking energy: -112.054 Base-Backbone interact. energy: -1.326 local terms energy: -110.415837 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -322.845954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.845954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.261029 (E_RNA) where: Base-Base interactions energy: -220.643 where: short stacking energy: -102.921 Base-Backbone interact. energy: -0.159 local terms energy: -103.459444 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 1.415 (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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -297.800730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.800730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.062102 (E_RNA) where: Base-Base interactions energy: -204.294 where: short stacking energy: -98.812 Base-Backbone interact. energy: 0.809 local terms energy: -95.577288 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 1.261 (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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -391.188871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.188871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.986517 (E_RNA) where: Base-Base interactions energy: -259.195 where: short stacking energy: -133.205 Base-Backbone interact. energy: -0.443 local terms energy: -132.349249 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -391.110644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.110644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.632788 (E_RNA) where: Base-Base interactions energy: -261.037 where: short stacking energy: -134.418 Base-Backbone interact. energy: -0.057 local terms energy: -130.538965 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -39.019 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: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -379.365992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.365992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.584242 (E_RNA) where: Base-Base interactions energy: -253.268 where: short stacking energy: -119.724 Base-Backbone interact. energy: -0.266 local terms energy: -126.050702 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -383.792659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.792659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.608028 (E_RNA) where: Base-Base interactions energy: -253.205 where: short stacking energy: -116.485 Base-Backbone interact. energy: -0.014 local terms energy: -131.389203 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -36.822 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: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -362.023867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.023867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.456581 (E_RNA) where: Base-Base interactions energy: -250.413 where: short stacking energy: -123.531 Base-Backbone interact. energy: -0.500 local terms energy: -111.543003 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -366.233048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.233048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.100365 (E_RNA) where: Base-Base interactions energy: -245.314 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.283 local terms energy: -121.503797 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -342.742488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.742488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.967849 (E_RNA) where: Base-Base interactions energy: -225.916 where: short stacking energy: -103.041 Base-Backbone interact. energy: -0.080 local terms energy: -116.971691 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -348.536804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.536804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.951497 (E_RNA) where: Base-Base interactions energy: -232.894 where: short stacking energy: -120.499 Base-Backbone interact. energy: -0.001 local terms energy: -116.056950 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -326.615665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.615665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.403610 (E_RNA) where: Base-Base interactions energy: -223.025 where: short stacking energy: -111.874 Base-Backbone interact. energy: -1.034 local terms energy: -103.344443 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -313.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.508395 (E_RNA) where: Base-Base interactions energy: -211.151 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.045 local terms energy: -105.312304 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -393.532713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.532713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.905110 (E_RNA) where: Base-Base interactions energy: -260.442 where: short stacking energy: -132.075 Base-Backbone interact. energy: -0.463 local terms energy: -132.999898 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -38.380 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -389.542638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.542638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.692903 (E_RNA) where: Base-Base interactions energy: -262.580 where: short stacking energy: -121.243 Base-Backbone interact. energy: -0.157 local terms energy: -126.956018 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -36.175 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: 418 Temperature: 1.000000 Total energy: -372.708322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.708322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.732270 (E_RNA) where: Base-Base interactions energy: -243.657 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.158 local terms energy: -130.916971 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 2.024 (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: 418 Temperature: 1.050000 Total energy: -376.010000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.010000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.667929 (E_RNA) where: Base-Base interactions energy: -243.857 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.540 local terms energy: -132.270980 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -366.827168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.827168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.677618 (E_RNA) where: Base-Base interactions energy: -239.626 where: short stacking energy: -115.320 Base-Backbone interact. energy: -0.632 local terms energy: -127.419174 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -350.603198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.603198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.817764 (E_RNA) where: Base-Base interactions energy: -239.568 where: short stacking energy: -113.390 Base-Backbone interact. energy: -0.119 local terms energy: -111.130676 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -34.671 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -352.909899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.909899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.115790 (E_RNA) where: Base-Base interactions energy: -244.173 where: short stacking energy: -123.321 Base-Backbone interact. energy: 0.467 local terms energy: -110.409459 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 1.206 (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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -332.075922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.075922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.150567 (E_RNA) where: Base-Base interactions energy: -224.503 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.345 local terms energy: -108.302556 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 1.075 (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: 418 Temperature: 1.300000 Total energy: -334.816070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.816070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.538078 (E_RNA) where: Base-Base interactions energy: -218.523 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.102 local terms energy: -116.912799 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -314.268588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.268588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.367130 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -118.496 Base-Backbone interact. energy: 0.707 local terms energy: -96.440022 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -9.681 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 3.099 (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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -397.582247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.582247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.717457 (E_RNA) where: Base-Base interactions energy: -267.838 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.953 local terms energy: -128.926392 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -389.316475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.316475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.723971 (E_RNA) where: Base-Base interactions energy: -258.782 where: short stacking energy: -131.709 Base-Backbone interact. energy: -0.003 local terms energy: -131.938646 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -377.392624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.392624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.686201 (E_RNA) where: Base-Base interactions energy: -254.514 where: short stacking energy: -118.824 Base-Backbone interact. energy: -0.305 local terms energy: -122.867600 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -379.546717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.546717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.682759 (E_RNA) where: Base-Base interactions energy: -253.270 where: short stacking energy: -122.417 Base-Backbone interact. energy: 0.152 local terms energy: -127.564501 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 1.136 (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: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -359.935324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.935324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.097908 (E_RNA) where: Base-Base interactions energy: -248.413 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.005 local terms energy: -111.680653 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -360.001226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.001226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.577732 (E_RNA) where: Base-Base interactions energy: -241.255 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.245 local terms energy: -120.077421 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -345.555986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.555986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.574739 (E_RNA) where: Base-Base interactions energy: -240.491 where: short stacking energy: -112.338 Base-Backbone interact. energy: -0.116 local terms energy: -105.967661 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 1.019 (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: 419 Temperature: 1.250000 Total energy: -337.755327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.755327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.714673 (E_RNA) where: Base-Base interactions energy: -225.588 where: short stacking energy: -108.815 Base-Backbone interact. energy: -0.888 local terms energy: -112.238206 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -327.240751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.240751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.525496 (E_RNA) where: Base-Base interactions energy: -224.300 where: short stacking energy: -105.310 Base-Backbone interact. energy: -0.082 local terms energy: -103.143274 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -317.687914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.687914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.549262 (E_RNA) where: Base-Base interactions energy: -223.397 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.491 local terms energy: -94.660328 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -405.556104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.556104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.128613 (E_RNA) where: Base-Base interactions energy: -260.126 where: short stacking energy: -128.161 Base-Backbone interact. energy: -1.659 local terms energy: -144.343594 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -39.376 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -385.949156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.949156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.375128 (E_RNA) where: Base-Base interactions energy: -253.664 where: short stacking energy: -121.561 Base-Backbone interact. energy: -0.603 local terms energy: -133.108330 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 1.426 (S_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: -379.691573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.691573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.813130 (E_RNA) where: Base-Base interactions energy: -251.185 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.308 local terms energy: -129.320230 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -385.325736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.325736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.340910 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -125.756 Base-Backbone interact. energy: -0.935 local terms energy: -127.631093 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -357.467577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.467577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.492997 (E_RNA) where: Base-Base interactions energy: -242.284 where: short stacking energy: -120.334 Base-Backbone interact. energy: -0.013 local terms energy: -116.196714 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -353.087340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.087340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.040188 (E_RNA) where: Base-Base interactions energy: -231.669 where: short stacking energy: -106.532 Base-Backbone interact. energy: -0.164 local terms energy: -122.206452 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -31.800 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -345.857400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.857400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.746923 (E_RNA) where: Base-Base interactions energy: -225.383 where: short stacking energy: -112.789 Base-Backbone interact. energy: -0.310 local terms energy: -121.053712 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -329.010239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.010239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.287757 (E_RNA) where: Base-Base interactions energy: -221.287 where: short stacking energy: -110.865 Base-Backbone interact. energy: -0.070 local terms energy: -108.931118 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -337.161877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.161877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.491931 (E_RNA) where: Base-Base interactions energy: -222.439 where: short stacking energy: -104.209 Base-Backbone interact. energy: -0.511 local terms energy: -114.541702 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -323.867045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.867045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.661104 (E_RNA) where: Base-Base interactions energy: -217.271 where: short stacking energy: -102.128 Base-Backbone interact. energy: -0.315 local terms energy: -107.075177 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -388.507300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.507300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.906727 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -129.919 Base-Backbone interact. energy: -0.807 local terms energy: -132.419292 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -377.650464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.650464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.409960 (E_RNA) where: Base-Base interactions energy: -247.974 where: short stacking energy: -120.829 Base-Backbone interact. energy: -0.495 local terms energy: -129.940462 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -386.593874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.593874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.224960 (E_RNA) where: Base-Base interactions energy: -252.892 where: short stacking energy: -126.079 Base-Backbone interact. energy: -1.400 local terms energy: -132.933011 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -370.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.027166 (E_RNA) where: Base-Base interactions energy: -242.629 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.055 local terms energy: -128.342397 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -368.954693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.954693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.051809 (E_RNA) where: Base-Base interactions energy: -248.155 where: short stacking energy: -129.770 Base-Backbone interact. energy: -0.001 local terms energy: -121.895971 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 1.097 (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: 421 Temperature: 1.150000 Total energy: -362.020448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.020448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.268957 (E_RNA) where: Base-Base interactions energy: -234.902 where: short stacking energy: -114.145 Base-Backbone interact. energy: -0.572 local terms energy: -126.795042 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -356.436183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.436183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.162169 (E_RNA) where: Base-Base interactions energy: -235.763 where: short stacking energy: -108.222 Base-Backbone interact. energy: -1.057 local terms energy: -120.341775 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -346.517215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.517215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.293679 (E_RNA) where: Base-Base interactions energy: -229.109 where: short stacking energy: -109.269 Base-Backbone interact. energy: -0.310 local terms energy: -118.873877 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -324.016054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.016054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.134610 (E_RNA) where: Base-Base interactions energy: -225.214 where: short stacking energy: -103.630 Base-Backbone interact. energy: -0.096 local terms energy: -99.824887 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 1.119 (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: 421 Temperature: 1.350000 Total energy: -330.079987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.079987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.540386 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -110.253 Base-Backbone interact. energy: -0.287 local terms energy: -111.930456 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -395.687688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.687688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.879340 (E_RNA) where: Base-Base interactions energy: -265.806 where: short stacking energy: -124.637 Base-Backbone interact. energy: -0.629 local terms energy: -129.444392 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -37.752 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: 422 Temperature: 0.950000 Total energy: -382.581935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.581935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.263659 (E_RNA) where: Base-Base interactions energy: -258.210 where: short stacking energy: -129.869 Base-Backbone interact. energy: 0.741 local terms energy: -125.793994 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -384.976388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.976388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.847256 (E_RNA) where: Base-Base interactions energy: -259.749 where: short stacking energy: -132.707 Base-Backbone interact. energy: -0.018 local terms energy: -126.080523 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -370.835068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.835068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.052487 (E_RNA) where: Base-Base interactions energy: -246.381 where: short stacking energy: -125.340 Base-Backbone interact. energy: -1.326 local terms energy: -124.346345 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -364.332269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.332269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.146616 (E_RNA) where: Base-Base interactions energy: -248.841 where: short stacking energy: -125.622 Base-Backbone interact. energy: -0.148 local terms energy: -119.158083 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 3.814 (S_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: -347.942028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.942028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.000673 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -107.564 Base-Backbone interact. energy: 0.052 local terms energy: -116.236738 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 2.059 (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: 422 Temperature: 1.200000 Total energy: -354.159100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.159100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.083763 (E_RNA) where: Base-Base interactions energy: -239.503 where: short stacking energy: -114.110 Base-Backbone interact. energy: -0.007 local terms energy: -115.573602 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -328.400487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.400487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.225253 (E_RNA) where: Base-Base interactions energy: -228.789 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.703 local terms energy: -99.733170 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -325.774681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.774681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.725925 (E_RNA) where: Base-Base interactions energy: -215.571 where: short stacking energy: -106.326 Base-Backbone interact. energy: 0.310 local terms energy: -111.464998 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -322.565027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.565027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.751566 (E_RNA) where: Base-Base interactions energy: -210.929 where: short stacking energy: -110.009 Base-Backbone interact. energy: -0.075 local terms energy: -112.746953 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -392.932523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.216606 (E_RNA) where: Base-Base interactions energy: -264.882 where: short stacking energy: -120.385 Base-Backbone interact. energy: -0.705 local terms energy: -127.629439 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -393.321710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.321710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.412412 (E_RNA) where: Base-Base interactions energy: -265.211 where: short stacking energy: -123.853 Base-Backbone interact. energy: -0.602 local terms energy: -127.600104 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -370.827101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.827101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.075847 (E_RNA) where: Base-Base interactions energy: -251.281 where: short stacking energy: -118.443 Base-Backbone interact. energy: -1.552 local terms energy: -118.242820 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -33.765 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -375.576508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.576508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.179350 (E_RNA) where: Base-Base interactions energy: -252.259 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.028 local terms energy: -123.892435 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -358.370704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.370704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.899029 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.172 local terms energy: -118.885065 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -355.738529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.738529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.813819 (E_RNA) where: Base-Base interactions energy: -236.832 where: short stacking energy: -114.654 Base-Backbone interact. energy: -0.537 local terms energy: -120.444854 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 2.075 (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: 423 Temperature: 1.200000 Total energy: -346.555590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.555590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.722733 (E_RNA) where: Base-Base interactions energy: -227.062 where: short stacking energy: -105.913 Base-Backbone interact. energy: -0.489 local terms energy: -119.171440 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -340.798164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.798164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.605978 (E_RNA) where: Base-Base interactions energy: -223.940 where: short stacking energy: -107.695 Base-Backbone interact. energy: -0.105 local terms energy: -120.561348 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 3.808 (S_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: -329.845414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.845414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.130713 (E_RNA) where: Base-Base interactions energy: -225.797 where: short stacking energy: -102.082 Base-Backbone interact. energy: -0.186 local terms energy: -107.147445 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -253.332605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.332605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.115739 (E_RNA) where: Base-Base interactions energy: -159.743 where: short stacking energy: -74.362 Base-Backbone interact. energy: -0.356 local terms energy: -100.016535 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -397.876826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.876826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.472610 (E_RNA) where: Base-Base interactions energy: -263.047 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.338 local terms energy: -135.087582 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -393.271721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.271721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.138950 (E_RNA) where: Base-Base interactions energy: -256.384 where: short stacking energy: -135.271 Base-Backbone interact. energy: -0.009 local terms energy: -138.746610 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -382.301669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.301669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.315313 (E_RNA) where: Base-Base interactions energy: -253.424 where: short stacking energy: -128.291 Base-Backbone interact. energy: 0.604 local terms energy: -130.495830 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -372.154840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.154840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.886738 (E_RNA) where: Base-Base interactions energy: -240.367 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.016 local terms energy: -134.502882 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -361.450021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.450021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.265916 (E_RNA) where: Base-Base interactions energy: -245.309 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.373 local terms energy: -116.583307 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -360.348136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.348136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.352396 (E_RNA) where: Base-Base interactions energy: -252.623 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.066 local terms energy: -108.663206 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -339.625934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.625934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.276431 (E_RNA) where: Base-Base interactions energy: -229.499 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.056 local terms energy: -111.721049 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 1.650 (S_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: 424 Temperature: 1.250000 Total energy: -326.063448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.063448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.967597 (E_RNA) where: Base-Base interactions energy: -221.659 where: short stacking energy: -93.255 Base-Backbone interact. energy: -0.860 local terms energy: -104.448696 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -332.117700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.117700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.968393 (E_RNA) where: Base-Base interactions energy: -223.003 where: short stacking energy: -100.563 Base-Backbone interact. energy: 1.629 local terms energy: -111.595006 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -275.220716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.220716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.609885 (E_RNA) where: Base-Base interactions energy: -187.349 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.329 local terms energy: -92.932284 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -390.655894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.655894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.951251 (E_RNA) where: Base-Base interactions energy: -261.189 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.255 local terms energy: -129.507703 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -395.011226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.011226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.989361 (E_RNA) where: Base-Base interactions energy: -262.231 where: short stacking energy: -131.658 Base-Backbone interact. energy: -2.324 local terms energy: -131.434389 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.978 (S_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: -387.575128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.575128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.141582 (E_RNA) where: Base-Base interactions energy: -255.205 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.014 local terms energy: -133.923187 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -369.917233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.917233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.833231 (E_RNA) where: Base-Base interactions energy: -248.682 where: short stacking energy: -122.026 Base-Backbone interact. energy: -0.281 local terms energy: -121.870136 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -367.531610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.531610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.025983 (E_RNA) where: Base-Base interactions energy: -248.825 where: short stacking energy: -119.168 Base-Backbone interact. energy: -0.139 local terms energy: -119.061856 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -356.554557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.554557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.887475 (E_RNA) where: Base-Base interactions energy: -237.465 where: short stacking energy: -109.962 Base-Backbone interact. energy: -1.110 local terms energy: -118.313165 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -360.854442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.854442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.147298 (E_RNA) where: Base-Base interactions energy: -236.013 where: short stacking energy: -118.194 Base-Backbone interact. energy: -0.379 local terms energy: -125.755960 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.293 (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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -327.019317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.019317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.284132 (E_RNA) where: Base-Base interactions energy: -223.851 where: short stacking energy: -108.504 Base-Backbone interact. energy: -0.026 local terms energy: -106.407176 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -322.585338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.585338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.399883 (E_RNA) where: Base-Base interactions energy: -223.204 where: short stacking energy: -101.201 Base-Backbone interact. energy: -0.246 local terms energy: -100.949957 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -320.006064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.006064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.533458 (E_RNA) where: Base-Base interactions energy: -216.263 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.337 local terms energy: -104.933926 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -395.878508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.878508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.253511 (E_RNA) where: Base-Base interactions energy: -267.843 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.247 local terms energy: -128.162892 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -386.275925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.275925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.462113 (E_RNA) where: Base-Base interactions energy: -255.032 where: short stacking energy: -129.429 Base-Backbone interact. energy: 1.135 local terms energy: -133.565782 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -383.845919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.845919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.777829 (E_RNA) where: Base-Base interactions energy: -251.753 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.291 local terms energy: -132.734046 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -378.146523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.146523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.795363 (E_RNA) where: Base-Base interactions energy: -247.673 where: short stacking energy: -124.733 Base-Backbone interact. energy: -1.209 local terms energy: -129.913207 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -360.146427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.146427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.357543 (E_RNA) where: Base-Base interactions energy: -235.340 where: short stacking energy: -115.890 Base-Backbone interact. energy: -0.044 local terms energy: -126.973305 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 2.211 (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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -360.128929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.128929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.470580 (E_RNA) where: Base-Base interactions energy: -234.683 where: short stacking energy: -118.879 Base-Backbone interact. energy: -0.529 local terms energy: -129.258102 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -334.268465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.268465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.854076 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -111.889 Base-Backbone interact. energy: -0.321 local terms energy: -118.450074 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 3.586 (S_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: 426 Temperature: 1.250000 Total energy: -349.019392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.019392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.948990 (E_RNA) where: Base-Base interactions energy: -234.391 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.005 local terms energy: -115.552920 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. 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: -323.766667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.766667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.599026 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -103.489 Base-Backbone interact. energy: 0.829 local terms energy: -109.920583 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -325.916436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.916436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.919255 (E_RNA) where: Base-Base interactions energy: -219.060 where: short stacking energy: -108.324 Base-Backbone interact. energy: -0.245 local terms energy: -107.614292 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -402.145663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.145663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.936217 (E_RNA) where: Base-Base interactions energy: -271.133 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.064 local terms energy: -131.739366 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -393.210259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.210259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.367274 (E_RNA) where: Base-Base interactions energy: -258.776 where: short stacking energy: -131.506 Base-Backbone interact. energy: 0.025 local terms energy: -135.616159 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -381.687934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.687934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.727057 (E_RNA) where: Base-Base interactions energy: -258.444 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.004 local terms energy: -123.279719 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -39.708 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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -353.936403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.936403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.227520 (E_RNA) where: Base-Base interactions energy: -234.830 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.216 local terms energy: -119.180853 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -368.044625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.044625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.642517 (E_RNA) where: Base-Base interactions energy: -238.972 where: short stacking energy: -120.884 Base-Backbone interact. energy: -0.148 local terms energy: -129.522693 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -356.185771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.185771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.574969 (E_RNA) where: Base-Base interactions energy: -225.982 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.596 local terms energy: -130.996842 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -360.343359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.343359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.962833 (E_RNA) where: Base-Base interactions energy: -245.082 where: short stacking energy: -125.274 Base-Backbone interact. energy: -0.490 local terms energy: -115.391541 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -339.285356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.285356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.431859 (E_RNA) where: Base-Base interactions energy: -227.502 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.150 local terms energy: -112.780087 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -326.483151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.483151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.919399 (E_RNA) where: Base-Base interactions energy: -213.891 where: short stacking energy: -99.103 Base-Backbone interact. energy: 0.021 local terms energy: -116.049398 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -328.987370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.987370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.654019 (E_RNA) where: Base-Base interactions energy: -218.445 where: short stacking energy: -102.006 Base-Backbone interact. energy: -0.838 local terms energy: -110.371485 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -405.970742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.970742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.036941 (E_RNA) where: Base-Base interactions energy: -275.486 where: short stacking energy: -132.960 Base-Backbone interact. energy: -0.042 local terms energy: -130.508547 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -389.173336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.173336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.314031 (E_RNA) where: Base-Base interactions energy: -257.129 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.024 local terms energy: -133.160963 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 1.141 (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: 428 Temperature: 1.000000 Total energy: -394.356223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.356223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.516497 (E_RNA) where: Base-Base interactions energy: -259.995 where: short stacking energy: -130.310 Base-Backbone interact. energy: -0.300 local terms energy: -135.221058 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -376.818027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.818027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.248341 (E_RNA) where: Base-Base interactions energy: -249.439 where: short stacking energy: -127.714 Base-Backbone interact. energy: 0.909 local terms energy: -129.719021 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -355.047721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.047721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.995695 (E_RNA) where: Base-Base interactions energy: -222.923 where: short stacking energy: -113.719 Base-Backbone interact. energy: -2.050 local terms energy: -131.022319 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -355.505417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.505417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.565284 (E_RNA) where: Base-Base interactions energy: -244.538 where: short stacking energy: -117.392 Base-Backbone interact. energy: -0.001 local terms energy: -112.026444 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -353.007389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.007389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.036544 (E_RNA) where: Base-Base interactions energy: -236.622 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.057 local terms energy: -119.357084 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 3.029 (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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -349.405536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.405536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.781942 (E_RNA) where: Base-Base interactions energy: -235.433 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.060 local terms energy: -116.288368 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -340.888034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.888034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.157832 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -113.670 Base-Backbone interact. energy: -1.216 local terms energy: -108.590077 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -322.991121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.991121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.339002 (E_RNA) where: Base-Base interactions energy: -225.209 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.016 local terms energy: -101.113450 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 3.348 (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: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -402.089621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.089621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.978196 (E_RNA) where: Base-Base interactions energy: -262.832 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.596 local terms energy: -139.550292 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -396.536847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.536847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.044927 (E_RNA) where: Base-Base interactions energy: -261.691 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.322 local terms energy: -135.032168 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -377.718569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.718569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.266183 (E_RNA) where: Base-Base interactions energy: -248.986 where: short stacking energy: -127.208 Base-Backbone interact. energy: -0.577 local terms energy: -128.703172 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -371.463359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.463359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.318821 (E_RNA) where: Base-Base interactions energy: -246.566 where: short stacking energy: -113.706 Base-Backbone interact. energy: -1.614 local terms energy: -124.138719 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -370.123982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.123982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.340220 (E_RNA) where: Base-Base interactions energy: -247.690 where: short stacking energy: -117.531 Base-Backbone interact. energy: 0.699 local terms energy: -123.348449 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -366.842256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.842256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.375924 (E_RNA) where: Base-Base interactions energy: -244.002 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.988 local terms energy: -122.386167 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -350.821163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.821163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.040258 (E_RNA) where: Base-Base interactions energy: -230.953 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.549 local terms energy: -120.538796 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 1.219 (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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -336.243630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.243630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.038421 (E_RNA) where: Base-Base interactions energy: -223.942 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.521 local terms energy: -112.575640 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.795 (S_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: 429 Temperature: 1.300000 Total energy: -322.996112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.101469 (E_RNA) where: Base-Base interactions energy: -215.934 where: short stacking energy: -105.955 Base-Backbone interact. energy: -0.508 local terms energy: -108.660271 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -309.549973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.549973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.308047 (E_RNA) where: Base-Base interactions energy: -207.018 where: short stacking energy: -102.208 Base-Backbone interact. energy: -0.170 local terms energy: -103.119475 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -403.731890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.731890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.408540 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -136.015 Base-Backbone interact. energy: -0.012 local terms energy: -136.457836 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -387.247801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.247801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.423483 (E_RNA) where: Base-Base interactions energy: -258.314 where: short stacking energy: -128.942 Base-Backbone interact. energy: -0.443 local terms energy: -128.666500 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.326 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -384.188249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.188249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.930888 (E_RNA) where: Base-Base interactions energy: -252.363 where: short stacking energy: -122.194 Base-Backbone interact. energy: -1.181 local terms energy: -133.386546 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -370.926744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.926744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.687338 (E_RNA) where: Base-Base interactions energy: -252.130 where: short stacking energy: -123.359 Base-Backbone interact. energy: -0.046 local terms energy: -121.511819 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 2.761 (S_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: 430 Temperature: 1.100000 Total energy: -374.460211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.349864 (E_RNA) where: Base-Base interactions energy: -250.781 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.429 local terms energy: -125.139713 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -360.042180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.042180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.531492 (E_RNA) where: Base-Base interactions energy: -234.746 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.342 local terms energy: -126.444138 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -353.015721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.015721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.523966 (E_RNA) where: Base-Base interactions energy: -232.844 where: short stacking energy: -111.085 Base-Backbone interact. energy: -0.016 local terms energy: -121.663466 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -326.728945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.728945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.322853 (E_RNA) where: Base-Base interactions energy: -225.875 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.024 local terms energy: -101.423877 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -339.816786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.816786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.139165 (E_RNA) where: Base-Base interactions energy: -232.012 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.293 local terms energy: -108.834143 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -320.293610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.293610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.616100 (E_RNA) where: Base-Base interactions energy: -211.708 where: short stacking energy: -97.088 Base-Backbone interact. energy: 1.684 local terms energy: -111.591764 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 1.322 (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: 431 Temperature: 0.900000 Total energy: -402.521430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.521430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.198067 (E_RNA) where: Base-Base interactions energy: -266.993 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.576 local terms energy: -136.628962 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -383.211033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.211033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.757918 (E_RNA) where: Base-Base interactions energy: -254.843 where: short stacking energy: -129.511 Base-Backbone interact. energy: -1.172 local terms energy: -127.742522 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -392.254025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.254025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.762027 (E_RNA) where: Base-Base interactions energy: -259.536 where: short stacking energy: -129.318 Base-Backbone interact. energy: 0.438 local terms energy: -134.663797 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -378.517613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.517613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.979302 (E_RNA) where: Base-Base interactions energy: -256.003 where: short stacking energy: -124.075 Base-Backbone interact. energy: -0.529 local terms energy: -122.447899 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -38.437 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -357.674577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.674577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.093524 (E_RNA) where: Base-Base interactions energy: -238.735 where: short stacking energy: -118.056 Base-Backbone interact. energy: -0.161 local terms energy: -119.197323 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -31.684 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: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -355.994207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.994207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.289922 (E_RNA) where: Base-Base interactions energy: -235.592 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.005 local terms energy: -122.692317 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 2.296 (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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -341.349296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.349296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.376798 (E_RNA) where: Base-Base interactions energy: -243.200 where: short stacking energy: -117.755 Base-Backbone interact. energy: -0.051 local terms energy: -99.125563 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -346.474581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.474581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.768265 (E_RNA) where: Base-Base interactions energy: -244.591 where: short stacking energy: -121.393 Base-Backbone interact. energy: -0.518 local terms energy: -102.659494 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -342.238245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.238245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.153165 (E_RNA) where: Base-Base interactions energy: -228.114 where: short stacking energy: -110.554 Base-Backbone interact. energy: -0.609 local terms energy: -114.430343 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -322.828782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.828782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.540597 (E_RNA) where: Base-Base interactions energy: -216.634 where: short stacking energy: -108.469 Base-Backbone interact. energy: -0.064 local terms energy: -109.843166 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -395.769993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.769993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.157366 (E_RNA) where: Base-Base interactions energy: -256.791 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.007 local terms energy: -140.358772 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -389.799633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.799633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.604653 (E_RNA) where: Base-Base interactions energy: -257.155 where: short stacking energy: -131.602 Base-Backbone interact. energy: -0.549 local terms energy: -132.900658 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -388.812760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.812760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.426402 (E_RNA) where: Base-Base interactions energy: -267.572 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.415 local terms energy: -121.438657 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -365.772091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.772091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.676476 (E_RNA) where: Base-Base interactions energy: -241.464 where: short stacking energy: -122.698 Base-Backbone interact. energy: -0.085 local terms energy: -127.127821 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -369.307769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.307769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.636856 (E_RNA) where: Base-Base interactions energy: -247.230 where: short stacking energy: -119.223 Base-Backbone interact. energy: -0.087 local terms energy: -122.319981 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -359.393636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.393636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.458168 (E_RNA) where: Base-Base interactions energy: -252.438 where: short stacking energy: -120.324 Base-Backbone interact. energy: -0.007 local terms energy: -107.013661 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -36.468 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: 432 Temperature: 1.200000 Total energy: -344.479850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.479850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.689583 (E_RNA) where: Base-Base interactions energy: -239.706 where: short stacking energy: -110.361 Base-Backbone interact. energy: -0.014 local terms energy: -104.969496 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -33.073 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: 432 Temperature: 1.250000 Total energy: -344.669579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.669579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.265502 (E_RNA) where: Base-Base interactions energy: -226.889 where: short stacking energy: -111.133 Base-Backbone interact. energy: -2.160 local terms energy: -117.216160 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -334.034461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.034461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.672779 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -109.406 Base-Backbone interact. energy: -0.008 local terms energy: -104.036971 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -329.741262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.741262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.027343 (E_RNA) where: Base-Base interactions energy: -224.251 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.677 local terms energy: -107.099585 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -402.104949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.104949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.640431 (E_RNA) where: Base-Base interactions energy: -265.805 where: short stacking energy: -132.624 Base-Backbone interact. energy: -0.180 local terms energy: -136.655671 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -393.125696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.125696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.249981 (E_RNA) where: Base-Base interactions energy: -265.157 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.644 local terms energy: -129.448397 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 2.124 (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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -373.557616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.557616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.632013 (E_RNA) where: Base-Base interactions energy: -246.110 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.645 local terms energy: -126.876631 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -377.185129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.185129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.429541 (E_RNA) where: Base-Base interactions energy: -245.891 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.643 local terms energy: -131.895339 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 1.244 (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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -365.398544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.398544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.767945 (E_RNA) where: Base-Base interactions energy: -245.357 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.035 local terms energy: -121.376013 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -364.546815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.546815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.717473 (E_RNA) where: Base-Base interactions energy: -241.680 where: short stacking energy: -122.086 Base-Backbone interact. energy: -0.575 local terms energy: -123.462541 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 1.171 (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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -341.707730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.707730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.020318 (E_RNA) where: Base-Base interactions energy: -223.457 where: short stacking energy: -110.858 Base-Backbone interact. energy: -0.184 local terms energy: -119.378987 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -354.096722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.096722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.869087 (E_RNA) where: Base-Base interactions energy: -244.063 where: short stacking energy: -123.912 Base-Backbone interact. energy: -0.609 local terms energy: -110.196930 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -323.909579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.909579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.533596 (E_RNA) where: Base-Base interactions energy: -210.146 where: short stacking energy: -101.064 Base-Backbone interact. energy: -0.676 local terms energy: -113.711882 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -31.089 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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -335.954179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.954179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.729763 (E_RNA) where: Base-Base interactions energy: -227.418 where: short stacking energy: -106.728 Base-Backbone interact. energy: -1.425 local terms energy: -110.886737 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 3.776 (S_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: -386.630393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.630393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.031470 (E_RNA) where: Base-Base interactions energy: -248.746 where: short stacking energy: -126.528 Base-Backbone interact. energy: -0.600 local terms energy: -138.685211 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -383.157677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.157677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.722320 (E_RNA) where: Base-Base interactions energy: -251.975 where: short stacking energy: -125.125 Base-Backbone interact. energy: -3.163 local terms energy: -129.584948 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.565 (S_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: -389.230694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.230694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.631452 (E_RNA) where: Base-Base interactions energy: -266.416 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.338 local terms energy: -122.877737 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -34.585 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -377.471533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.471533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.482726 (E_RNA) where: Base-Base interactions energy: -247.251 where: short stacking energy: -119.487 Base-Backbone interact. energy: -1.037 local terms energy: -130.194496 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -372.098249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.098249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594352 (E_RNA) where: Base-Base interactions energy: -245.959 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.059 local terms energy: -126.576401 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -355.719599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.719599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.645831 (E_RNA) where: Base-Base interactions energy: -237.371 where: short stacking energy: -111.871 Base-Backbone interact. energy: -0.498 local terms energy: -118.776640 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -322.038582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.038582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.918575 (E_RNA) where: Base-Base interactions energy: -226.533 where: short stacking energy: -113.306 Base-Backbone interact. energy: -0.443 local terms energy: -95.942430 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.880 (S_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: 434 Temperature: 1.250000 Total energy: -338.170793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.170793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.829899 (E_RNA) where: Base-Base interactions energy: -229.516 where: short stacking energy: -116.015 Base-Backbone interact. energy: -0.490 local terms energy: -109.824062 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -329.324792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.324792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.523335 (E_RNA) where: Base-Base interactions energy: -213.850 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.580 local terms energy: -115.092807 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -326.258488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.258488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.968626 (E_RNA) where: Base-Base interactions energy: -222.439 where: short stacking energy: -103.130 Base-Backbone interact. energy: -0.602 local terms energy: -105.927945 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -392.326238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.326238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.428405 (E_RNA) where: Base-Base interactions energy: -265.619 where: short stacking energy: -128.518 Base-Backbone interact. energy: -0.116 local terms energy: -126.693385 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -387.905482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.905482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.555815 (E_RNA) where: Base-Base interactions energy: -259.835 where: short stacking energy: -128.623 Base-Backbone interact. energy: -1.523 local terms energy: -128.197933 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 1.650 (S_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: 435 Temperature: 1.000000 Total energy: -384.730610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.730610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.814978 (E_RNA) where: Base-Base interactions energy: -254.010 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.005 local terms energy: -131.800139 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -384.415299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.415299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.610615 (E_RNA) where: Base-Base interactions energy: -254.756 where: short stacking energy: -120.635 Base-Backbone interact. energy: 0.012 local terms energy: -129.866578 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -36.110 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -376.250820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.250820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.158038 (E_RNA) where: Base-Base interactions energy: -256.179 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.584 local terms energy: -120.395241 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -343.928934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.928934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.181062 (E_RNA) where: Base-Base interactions energy: -222.391 where: short stacking energy: -97.228 Base-Backbone interact. energy: -1.140 local terms energy: -121.650646 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -360.604820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.604820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.088955 (E_RNA) where: Base-Base interactions energy: -240.697 where: short stacking energy: -116.579 Base-Backbone interact. energy: -0.580 local terms energy: -119.812295 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -349.277369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.277369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.789862 (E_RNA) where: Base-Base interactions energy: -238.528 where: short stacking energy: -111.960 Base-Backbone interact. energy: -0.759 local terms energy: -111.502202 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -341.323715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.323715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.851240 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -99.919 Base-Backbone interact. energy: -0.578 local terms energy: -107.803136 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -317.426505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.426505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.724492 (E_RNA) where: Base-Base interactions energy: -211.372 where: short stacking energy: -97.649 Base-Backbone interact. energy: 0.847 local terms energy: -108.199203 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 1.298 (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: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -392.567218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.367686 (E_RNA) where: Base-Base interactions energy: -262.179 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.618 local terms energy: -130.570552 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -391.045270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.045270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.799991 (E_RNA) where: Base-Base interactions energy: -267.490 where: short stacking energy: -136.714 Base-Backbone interact. energy: -1.207 local terms energy: -123.103112 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.755 (S_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: 436 Temperature: 1.000000 Total energy: -378.294136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.294136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.851119 (E_RNA) where: Base-Base interactions energy: -254.157 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.081 local terms energy: -124.613091 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -375.076935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.076935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.064212 (E_RNA) where: Base-Base interactions energy: -250.217 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.013 local terms energy: -125.834189 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -352.607971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.607971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.775094 (E_RNA) where: Base-Base interactions energy: -249.981 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.010 local terms energy: -103.783522 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 1.167 (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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -358.739155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.739155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.630137 (E_RNA) where: Base-Base interactions energy: -238.230 where: short stacking energy: -113.308 Base-Backbone interact. energy: -1.450 local terms energy: -119.950135 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -357.665396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.665396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.782282 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -121.997 Base-Backbone interact. energy: -0.017 local terms energy: -117.224561 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -335.216700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.216700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.409674 (E_RNA) where: Base-Base interactions energy: -233.361 where: short stacking energy: -108.253 Base-Backbone interact. energy: -0.126 local terms energy: -102.923080 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -325.461951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.461951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.600000 (E_RNA) where: Base-Base interactions energy: -213.952 where: short stacking energy: -99.795 Base-Backbone interact. energy: -0.250 local terms energy: -112.398174 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -324.672443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.672443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.882235 (E_RNA) where: Base-Base interactions energy: -221.541 where: short stacking energy: -110.919 Base-Backbone interact. energy: -1.146 local terms energy: -103.194876 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 1.210 (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: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -395.446674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.446674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.834912 (E_RNA) where: Base-Base interactions energy: -254.194 where: short stacking energy: -122.996 Base-Backbone interact. energy: -0.438 local terms energy: -142.202860 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -387.068416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.068416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.061406 (E_RNA) where: Base-Base interactions energy: -262.518 where: short stacking energy: -132.795 Base-Backbone interact. energy: -1.194 local terms energy: -124.349792 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.993 (S_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: 437 Temperature: 1.000000 Total energy: -385.670559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.670559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.895534 (E_RNA) where: Base-Base interactions energy: -251.815 where: short stacking energy: -120.785 Base-Backbone interact. energy: -0.009 local terms energy: -134.071532 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -37.841 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -369.870756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.870756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.842209 (E_RNA) where: Base-Base interactions energy: -251.926 where: short stacking energy: -113.192 Base-Backbone interact. energy: -1.390 local terms energy: -117.526509 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -355.786129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.786129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.326047 (E_RNA) where: Base-Base interactions energy: -240.902 where: short stacking energy: -123.448 Base-Backbone interact. energy: -0.094 local terms energy: -117.330432 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. 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: -355.568472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.568472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.817279 (E_RNA) where: Base-Base interactions energy: -244.923 where: short stacking energy: -121.856 Base-Backbone interact. energy: 0.682 local terms energy: -113.576273 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -353.566561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.566561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.669897 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -121.971 Base-Backbone interact. energy: -0.575 local terms energy: -112.293641 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 1.103 (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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -336.656241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.656241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.027294 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -113.990 Base-Backbone interact. energy: -1.525 local terms energy: -101.717293 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 1.371 (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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -352.090444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.090444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.666012 (E_RNA) where: Base-Base interactions energy: -242.536 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.013 local terms energy: -110.116744 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -326.493499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.493499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.150128 (E_RNA) where: Base-Base interactions energy: -217.698 where: short stacking energy: -108.099 Base-Backbone interact. energy: -0.921 local terms energy: -108.531365 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -393.511018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.511018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.792382 (E_RNA) where: Base-Base interactions energy: -263.095 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.641 local terms energy: -130.056351 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -374.554092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.554092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.018810 (E_RNA) where: Base-Base interactions energy: -249.395 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.402 local terms energy: -125.222121 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -379.597954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.597954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.485587 (E_RNA) where: Base-Base interactions energy: -247.804 where: short stacking energy: -121.033 Base-Backbone interact. energy: -0.903 local terms energy: -131.778781 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -380.475601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.475601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.833261 (E_RNA) where: Base-Base interactions energy: -249.447 where: short stacking energy: -117.712 Base-Backbone interact. energy: -0.015 local terms energy: -131.370988 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -33.660 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: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -361.650041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.650041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.484201 (E_RNA) where: Base-Base interactions energy: -237.419 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.083 local terms energy: -126.982417 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -347.400204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.400204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.104709 (E_RNA) where: Base-Base interactions energy: -238.297 where: short stacking energy: -106.596 Base-Backbone interact. energy: -0.056 local terms energy: -109.751804 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -353.855813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.137179 (E_RNA) where: Base-Base interactions energy: -238.230 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.012 local terms energy: -116.895419 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 1.281 (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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -333.286824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.286824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.294237 (E_RNA) where: Base-Base interactions energy: -216.944 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.889 local terms energy: -117.461460 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 2.007 (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: 438 Temperature: 1.300000 Total energy: -323.288644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.288644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.091524 (E_RNA) where: Base-Base interactions energy: -214.626 where: short stacking energy: -94.778 Base-Backbone interact. energy: -0.070 local terms energy: -109.395841 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -315.006226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.006226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.014347 (E_RNA) where: Base-Base interactions energy: -212.677 where: short stacking energy: -104.924 Base-Backbone interact. energy: -1.434 local terms energy: -102.903630 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 2.008 (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: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -398.516492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.516492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.878081 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -129.665 Base-Backbone interact. energy: -0.242 local terms energy: -136.385106 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -387.189999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.189999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.619949 (E_RNA) where: Base-Base interactions energy: -260.947 where: short stacking energy: -127.317 Base-Backbone interact. energy: -0.009 local terms energy: -126.663344 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -34.194 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -383.267436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.267436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.500575 (E_RNA) where: Base-Base interactions energy: -251.108 where: short stacking energy: -119.616 Base-Backbone interact. energy: -2.800 local terms energy: -129.592753 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.531 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -369.461366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.461366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.747185 (E_RNA) where: Base-Base interactions energy: -251.054 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.004 local terms energy: -118.689229 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -369.455543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.455543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.241050 (E_RNA) where: Base-Base interactions energy: -245.181 where: short stacking energy: -113.827 Base-Backbone interact. energy: -0.014 local terms energy: -126.045684 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 1.786 (S_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: 439 Temperature: 1.150000 Total energy: -357.922912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.922912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.027676 (E_RNA) where: Base-Base interactions energy: -242.340 where: short stacking energy: -113.495 Base-Backbone interact. energy: -0.555 local terms energy: -116.132104 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -346.511906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.511906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.546910 (E_RNA) where: Base-Base interactions energy: -237.352 where: short stacking energy: -116.494 Base-Backbone interact. energy: -0.841 local terms energy: -109.353335 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 1.035 (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: 439 Temperature: 1.250000 Total energy: -341.432752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.432752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.560984 (E_RNA) where: Base-Base interactions energy: -226.718 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.198 local terms energy: -117.645465 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -323.869583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.869583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.394865 (E_RNA) where: Base-Base interactions energy: -219.887 where: short stacking energy: -113.630 Base-Backbone interact. energy: -0.470 local terms energy: -106.038606 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -326.356664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.356664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.720616 (E_RNA) where: Base-Base interactions energy: -223.299 where: short stacking energy: -105.862 Base-Backbone interact. energy: -0.228 local terms energy: -105.193622 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -399.269637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.269637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.388707 (E_RNA) where: Base-Base interactions energy: -263.908 where: short stacking energy: -119.384 Base-Backbone interact. energy: -0.007 local terms energy: -135.472896 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -39.141 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: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -394.726449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.726449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.911090 (E_RNA) where: Base-Base interactions energy: -263.626 where: short stacking energy: -132.486 Base-Backbone interact. energy: -0.294 local terms energy: -130.990837 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -40.642 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -383.380246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.380246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.427806 (E_RNA) where: Base-Base interactions energy: -251.730 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.885 local terms energy: -131.812797 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 1.048 (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: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -366.650109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.650109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.112859 (E_RNA) where: Base-Base interactions energy: -245.328 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.005 local terms energy: -122.780438 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -359.536626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.536626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.174152 (E_RNA) where: Base-Base interactions energy: -235.637 where: short stacking energy: -108.948 Base-Backbone interact. energy: -1.556 local terms energy: -122.981427 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -350.160747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.160747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.965080 (E_RNA) where: Base-Base interactions energy: -232.175 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.520 local terms energy: -118.270687 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -36.220 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -337.104928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.104928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.932511 (E_RNA) where: Base-Base interactions energy: -234.042 where: short stacking energy: -118.545 Base-Backbone interact. energy: -0.749 local terms energy: -103.140797 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -346.047391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.047391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.543150 (E_RNA) where: Base-Base interactions energy: -231.277 where: short stacking energy: -113.157 Base-Backbone interact. energy: -0.358 local terms energy: -114.908100 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -326.314926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.314926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.098263 (E_RNA) where: Base-Base interactions energy: -227.370 where: short stacking energy: -108.549 Base-Backbone interact. energy: -1.009 local terms energy: -98.718955 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -307.460498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.460498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.813997 (E_RNA) where: Base-Base interactions energy: -207.904 where: short stacking energy: -94.528 Base-Backbone interact. energy: 0.868 local terms energy: -101.777730 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -395.388477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.388477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.773324 (E_RNA) where: Base-Base interactions energy: -254.899 where: short stacking energy: -123.346 Base-Backbone interact. energy: -0.293 local terms energy: -141.580982 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -377.832485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.832485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.391223 (E_RNA) where: Base-Base interactions energy: -243.934 where: short stacking energy: -119.322 Base-Backbone interact. energy: -0.312 local terms energy: -134.146067 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -386.938204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.938204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.458925 (E_RNA) where: Base-Base interactions energy: -257.818 where: short stacking energy: -125.648 Base-Backbone interact. energy: 0.125 local terms energy: -129.766094 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -382.673097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.673097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.692634 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.628 local terms energy: -121.000866 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -358.276645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.276645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.857608 (E_RNA) where: Base-Base interactions energy: -235.511 where: short stacking energy: -111.109 Base-Backbone interact. energy: -0.021 local terms energy: -123.325165 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -34.914 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -351.166833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.166833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.196180 (E_RNA) where: Base-Base interactions energy: -238.430 where: short stacking energy: -113.736 Base-Backbone interact. energy: -0.027 local terms energy: -113.738869 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -344.327346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.327346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.831106 (E_RNA) where: Base-Base interactions energy: -225.978 where: short stacking energy: -97.041 Base-Backbone interact. energy: -0.583 local terms energy: -118.270135 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -349.172546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.172546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.519553 (E_RNA) where: Base-Base interactions energy: -241.010 where: short stacking energy: -118.893 Base-Backbone interact. energy: 2.580 local terms energy: -112.089745 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -334.550709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.550709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.474487 (E_RNA) where: Base-Base interactions energy: -227.092 where: short stacking energy: -101.825 Base-Backbone interact. energy: -0.291 local terms energy: -109.091996 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -317.236905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.236905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.580175 (E_RNA) where: Base-Base interactions energy: -215.646 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.415 local terms energy: -101.518742 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -395.036899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.036899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.332426 (E_RNA) where: Base-Base interactions energy: -259.455 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.426 local terms energy: -135.451552 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -398.868996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.868996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.424983 (E_RNA) where: Base-Base interactions energy: -267.510 where: short stacking energy: -133.882 Base-Backbone interact. energy: -1.313 local terms energy: -130.602260 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -382.802106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.802106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.163617 (E_RNA) where: Base-Base interactions energy: -253.467 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.186 local terms energy: -130.510515 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -377.684957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.684957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.098366 (E_RNA) where: Base-Base interactions energy: -251.419 where: short stacking energy: -121.816 Base-Backbone interact. energy: 0.208 local terms energy: -127.887160 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -360.231959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.231959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.118770 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.337 local terms energy: -120.921411 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -349.917126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.917126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.116838 (E_RNA) where: Base-Base interactions energy: -240.122 where: short stacking energy: -120.283 Base-Backbone interact. energy: -1.226 local terms energy: -111.769469 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -358.848572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.848572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.452613 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.468 local terms energy: -126.061164 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -342.937861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.937861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.189512 (E_RNA) where: Base-Base interactions energy: -234.400 where: short stacking energy: -102.490 Base-Backbone interact. energy: -0.898 local terms energy: -107.892001 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -350.233189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.233189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.376764 (E_RNA) where: Base-Base interactions energy: -237.466 where: short stacking energy: -111.077 Base-Backbone interact. energy: 0.027 local terms energy: -112.938285 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -36.602 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: 442 Temperature: 1.350000 Total energy: -328.320734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.320734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.719980 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -112.180 Base-Backbone interact. energy: -0.163 local terms energy: -99.221447 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -389.184139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.184139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.304983 (E_RNA) where: Base-Base interactions energy: -254.518 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.017 local terms energy: -135.770132 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -386.915065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.915065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.334864 (E_RNA) where: Base-Base interactions energy: -263.108 where: short stacking energy: -126.582 Base-Backbone interact. energy: -0.281 local terms energy: -123.945624 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -37.210 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -386.763377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.763377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.169765 (E_RNA) where: Base-Base interactions energy: -253.474 where: short stacking energy: -129.574 Base-Backbone interact. energy: -0.002 local terms energy: -133.693368 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -373.400541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.400541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.861437 (E_RNA) where: Base-Base interactions energy: -249.768 where: short stacking energy: -122.992 Base-Backbone interact. energy: -0.300 local terms energy: -123.793020 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -36.236 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: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -376.875084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.875084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.035536 (E_RNA) where: Base-Base interactions energy: -257.945 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.001 local terms energy: -119.089735 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -356.597290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.597290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.156503 (E_RNA) where: Base-Base interactions energy: -241.262 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.002 local terms energy: -115.892833 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -340.846860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.846860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.121820 (E_RNA) where: Base-Base interactions energy: -221.195 where: short stacking energy: -102.031 Base-Backbone interact. energy: -0.008 local terms energy: -121.918379 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -353.009705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.009705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.673804 (E_RNA) where: Base-Base interactions energy: -245.233 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.383 local terms energy: -108.057626 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -324.647079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.647079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.330470 (E_RNA) where: Base-Base interactions energy: -220.287 where: short stacking energy: -105.553 Base-Backbone interact. energy: -0.043 local terms energy: -105.000059 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -316.454325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.454325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.066663 (E_RNA) where: Base-Base interactions energy: -216.281 where: short stacking energy: -106.933 Base-Backbone interact. energy: -0.800 local terms energy: -101.986254 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -397.346522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.346522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.445088 (E_RNA) where: Base-Base interactions energy: -268.479 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.018 local terms energy: -128.948753 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -38.489 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: 444 Temperature: 0.950000 Total energy: -381.022755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.022755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.968622 (E_RNA) where: Base-Base interactions energy: -256.791 where: short stacking energy: -124.154 Base-Backbone interact. energy: -0.018 local terms energy: -125.160169 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -36.348 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: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -378.287797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.287797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.578795 (E_RNA) where: Base-Base interactions energy: -256.128 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.378 local terms energy: -122.073525 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -35.102 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -374.050520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.050520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.745574 (E_RNA) where: Base-Base interactions energy: -252.900 where: short stacking energy: -124.223 Base-Backbone interact. energy: -1.065 local terms energy: -120.780496 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -366.871018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.871018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.112058 (E_RNA) where: Base-Base interactions energy: -241.474 where: short stacking energy: -115.415 Base-Backbone interact. energy: -0.019 local terms energy: -126.618559 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 1.241 (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: 444 Temperature: 1.150000 Total energy: -360.332397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.332397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.450538 (E_RNA) where: Base-Base interactions energy: -245.511 where: short stacking energy: -115.810 Base-Backbone interact. energy: -0.662 local terms energy: -115.277148 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -351.828726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.828726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.070892 (E_RNA) where: Base-Base interactions energy: -241.096 where: short stacking energy: -122.752 Base-Backbone interact. energy: -0.284 local terms energy: -110.691384 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -338.947026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.947026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.126537 (E_RNA) where: Base-Base interactions energy: -227.381 where: short stacking energy: -109.916 Base-Backbone interact. energy: -1.011 local terms energy: -110.735275 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -30.272 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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -337.841180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.841180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.128242 (E_RNA) where: Base-Base interactions energy: -214.006 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.010 local terms energy: -125.112311 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -321.359341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.359341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.680702 (E_RNA) where: Base-Base interactions energy: -219.044 where: short stacking energy: -108.025 Base-Backbone interact. energy: -0.437 local terms energy: -108.200266 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 6.321 (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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -408.714865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.714865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.811118 (E_RNA) where: Base-Base interactions energy: -277.493 where: short stacking energy: -131.611 Base-Backbone interact. energy: -0.004 local terms energy: -131.313562 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -386.590636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.590636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.853541 (E_RNA) where: Base-Base interactions energy: -258.326 where: short stacking energy: -123.403 Base-Backbone interact. energy: -0.703 local terms energy: -127.824678 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -378.998266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.998266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.525551 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.292 local terms energy: -125.261404 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -373.239960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.239960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.460292 (E_RNA) where: Base-Base interactions energy: -243.250 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.064 local terms energy: -130.146467 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -36.566 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: 445 Temperature: 1.100000 Total energy: -363.662884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.662884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.761422 (E_RNA) where: Base-Base interactions energy: -238.832 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.353 local terms energy: -125.576432 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 1.099 (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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -364.843079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.843079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.646835 (E_RNA) where: Base-Base interactions energy: -253.921 where: short stacking energy: -128.001 Base-Backbone interact. energy: -0.015 local terms energy: -111.710937 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -38.099 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -354.509149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.509149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.526430 (E_RNA) where: Base-Base interactions energy: -236.012 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.041 local terms energy: -119.473947 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -337.460134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.460134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.854551 (E_RNA) where: Base-Base interactions energy: -227.095 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.761 local terms energy: -110.998840 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 1.394 (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: 445 Temperature: 1.300000 Total energy: -330.479653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.479653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.064275 (E_RNA) where: Base-Base interactions energy: -231.363 where: short stacking energy: -109.801 Base-Backbone interact. energy: -0.676 local terms energy: -100.025550 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -342.356371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.356371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.956211 (E_RNA) where: Base-Base interactions energy: -225.335 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.007 local terms energy: -117.614051 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -35.102 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -386.533400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.533400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.499865 (E_RNA) where: Base-Base interactions energy: -261.450 where: short stacking energy: -127.209 Base-Backbone interact. energy: -0.038 local terms energy: -126.011222 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.966 (S_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: 446 Temperature: 0.950000 Total energy: -386.442989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.442989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.776473 (E_RNA) where: Base-Base interactions energy: -259.827 where: short stacking energy: -129.121 Base-Backbone interact. energy: -1.069 local terms energy: -125.880398 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -376.740573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.740573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.149553 (E_RNA) where: Base-Base interactions energy: -250.076 where: short stacking energy: -120.696 Base-Backbone interact. energy: -1.237 local terms energy: -125.836398 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -380.425908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.425908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.911770 (E_RNA) where: Base-Base interactions energy: -254.615 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.336 local terms energy: -125.960808 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -360.902350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.902350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.376022 (E_RNA) where: Base-Base interactions energy: -249.067 where: short stacking energy: -117.537 Base-Backbone interact. energy: 3.680 local terms energy: -115.989506 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -365.016426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.016426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.364471 (E_RNA) where: Base-Base interactions energy: -233.716 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.023 local terms energy: -131.625077 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -38.578 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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -349.406323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.406323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.072525 (E_RNA) where: Base-Base interactions energy: -236.210 where: short stacking energy: -126.187 Base-Backbone interact. energy: -0.155 local terms energy: -114.708285 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -334.064160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.064160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.735346 (E_RNA) where: Base-Base interactions energy: -223.284 where: short stacking energy: -113.710 Base-Backbone interact. energy: 0.114 local terms energy: -111.565189 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -326.273087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.273087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.801549 (E_RNA) where: Base-Base interactions energy: -224.023 where: short stacking energy: -101.447 Base-Backbone interact. energy: -0.175 local terms energy: -104.603434 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -334.998517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.998517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.614495 (E_RNA) where: Base-Base interactions energy: -229.611 where: short stacking energy: -108.981 Base-Backbone interact. energy: -0.180 local terms energy: -108.823378 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -389.973694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.973694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.472652 (E_RNA) where: Base-Base interactions energy: -257.201 where: short stacking energy: -129.712 Base-Backbone interact. energy: -0.416 local terms energy: -133.855536 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -376.951322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.951322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.209259 (E_RNA) where: Base-Base interactions energy: -256.612 where: short stacking energy: -127.912 Base-Backbone interact. energy: 0.572 local terms energy: -123.169387 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 2.258 (S_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: 447 Temperature: 1.000000 Total energy: -372.942323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.942323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.245488 (E_RNA) where: Base-Base interactions energy: -243.217 where: short stacking energy: -122.771 Base-Backbone interact. energy: -0.858 local terms energy: -129.169864 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -35.746 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: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -377.413390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.413390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.137347 (E_RNA) where: Base-Base interactions energy: -257.418 where: short stacking energy: -124.911 Base-Backbone interact. energy: -0.314 local terms energy: -120.404796 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -376.930445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.930445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.250955 (E_RNA) where: Base-Base interactions energy: -254.505 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.003 local terms energy: -122.743153 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -361.398468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.398468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.907754 (E_RNA) where: Base-Base interactions energy: -248.441 where: short stacking energy: -118.672 Base-Backbone interact. energy: -0.064 local terms energy: -113.402743 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -359.656387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.656387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.120850 (E_RNA) where: Base-Base interactions energy: -244.383 where: short stacking energy: -123.778 Base-Backbone interact. energy: -1.033 local terms energy: -114.704211 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -334.019105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.019105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.901062 (E_RNA) where: Base-Base interactions energy: -223.604 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.554 local terms energy: -111.743832 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -352.300234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.300234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.517015 (E_RNA) where: Base-Base interactions energy: -238.333 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.401 local terms energy: -114.782913 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 1.217 (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: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -327.116162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.116162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.253526 (E_RNA) where: Base-Base interactions energy: -226.714 where: short stacking energy: -108.721 Base-Backbone interact. energy: -0.067 local terms energy: -104.472625 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 4.137 (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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -395.925433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.925433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.243028 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.315 local terms energy: -129.035092 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -402.006445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.006445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.063724 (E_RNA) where: Base-Base interactions energy: -267.412 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.007 local terms energy: -134.644024 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -373.087637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.087637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.631270 (E_RNA) where: Base-Base interactions energy: -246.990 where: short stacking energy: -117.799 Base-Backbone interact. energy: -1.801 local terms energy: -125.839818 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -357.617594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.617594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.196539 (E_RNA) where: Base-Base interactions energy: -239.462 where: short stacking energy: -115.787 Base-Backbone interact. energy: -0.083 local terms energy: -119.651503 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 1.579 (S_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: 448 Temperature: 1.100000 Total energy: -363.614808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.614808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.089117 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.869 local terms energy: -119.983306 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -346.684329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.684329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.937467 (E_RNA) where: Base-Base interactions energy: -237.801 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.068 local terms energy: -109.068850 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -341.996274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.996274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.897808 (E_RNA) where: Base-Base interactions energy: -230.880 where: short stacking energy: -109.700 Base-Backbone interact. energy: -0.006 local terms energy: -112.012227 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -338.170406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.170406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.959982 (E_RNA) where: Base-Base interactions energy: -221.245 where: short stacking energy: -107.020 Base-Backbone interact. energy: -0.914 local terms energy: -118.801879 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -358.798274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.798274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.331438 (E_RNA) where: Base-Base interactions energy: -235.959 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.012 local terms energy: -125.361044 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 2.533 (S_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: 448 Temperature: 1.350000 Total energy: -336.612328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.612328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.494012 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.331 local terms energy: -101.662957 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -393.395010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.395010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.117461 (E_RNA) where: Base-Base interactions energy: -258.519 where: short stacking energy: -136.000 Base-Backbone interact. energy: -0.286 local terms energy: -136.312957 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. 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: -393.958781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.402944 (E_RNA) where: Base-Base interactions energy: -256.316 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.219 local terms energy: -137.867472 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -37.108 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -379.155865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.155865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.025788 (E_RNA) where: Base-Base interactions energy: -250.246 where: short stacking energy: -126.067 Base-Backbone interact. energy: 1.541 local terms energy: -131.320867 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -367.698426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.698426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.190561 (E_RNA) where: Base-Base interactions energy: -245.677 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.165 local terms energy: -124.348024 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -360.297895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.297895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.864003 (E_RNA) where: Base-Base interactions energy: -245.152 where: short stacking energy: -115.250 Base-Backbone interact. energy: -1.407 local terms energy: -114.304401 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -34.654 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -359.516719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.516719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.043754 (E_RNA) where: Base-Base interactions energy: -238.208 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.275 local terms energy: -123.560884 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -352.471868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.471868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.303059 (E_RNA) where: Base-Base interactions energy: -235.363 where: short stacking energy: -115.984 Base-Backbone interact. energy: -0.010 local terms energy: -117.929711 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -343.434242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.434242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.213042 (E_RNA) where: Base-Base interactions energy: -231.269 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.323 local terms energy: -112.620947 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -340.213101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.213101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.481527 (E_RNA) where: Base-Base interactions energy: -217.693 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.415 local terms energy: -122.373951 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -33.529 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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -316.363447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.363447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.657563 (E_RNA) where: Base-Base interactions energy: -217.830 where: short stacking energy: -103.021 Base-Backbone interact. energy: -0.594 local terms energy: -100.233765 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -391.832825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.832825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.151168 (E_RNA) where: Base-Base interactions energy: -260.283 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.016 local terms energy: -132.852242 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -383.075552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.075552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.673669 (E_RNA) where: Base-Base interactions energy: -263.093 where: short stacking energy: -125.302 Base-Backbone interact. energy: -0.010 local terms energy: -120.569824 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -35.585 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -376.043139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.043139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.348031 (E_RNA) where: Base-Base interactions energy: -247.866 where: short stacking energy: -124.370 Base-Backbone interact. energy: -0.001 local terms energy: -130.480209 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -386.166598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.166598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924822 (E_RNA) where: Base-Base interactions energy: -262.608 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.426 local terms energy: -123.890681 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -382.788141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.788141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.179820 (E_RNA) where: Base-Base interactions energy: -253.328 where: short stacking energy: -128.699 Base-Backbone interact. energy: -0.110 local terms energy: -129.741925 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -347.588397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.588397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.678673 (E_RNA) where: Base-Base interactions energy: -233.214 where: short stacking energy: -108.931 Base-Backbone interact. energy: -0.980 local terms energy: -114.484636 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 1.090 (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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -341.941988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.941988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.598331 (E_RNA) where: Base-Base interactions energy: -232.927 where: short stacking energy: -112.853 Base-Backbone interact. energy: -0.417 local terms energy: -114.254778 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -333.421610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.421610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.673689 (E_RNA) where: Base-Base interactions energy: -222.287 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.338 local terms energy: -111.049419 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -325.144217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.144217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.728508 (E_RNA) where: Base-Base interactions energy: -218.097 where: short stacking energy: -100.475 Base-Backbone interact. energy: 0.262 local terms energy: -108.893295 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -335.098966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.098966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.815502 (E_RNA) where: Base-Base interactions energy: -224.451 where: short stacking energy: -106.728 Base-Backbone interact. energy: -0.402 local terms energy: -110.961953 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -392.420738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.420738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.891408 (E_RNA) where: Base-Base interactions energy: -261.913 where: short stacking energy: -131.803 Base-Backbone interact. energy: -0.825 local terms energy: -130.152814 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -35.449 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -378.353677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.353677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.031179 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -125.766 Base-Backbone interact. energy: -0.801 local terms energy: -130.516001 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -388.691695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.691695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.837209 (E_RNA) where: Base-Base interactions energy: -264.187 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.001 local terms energy: -124.648912 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.462 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -378.050425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.050425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.921910 (E_RNA) where: Base-Base interactions energy: -244.189 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.573 local terms energy: -134.159487 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -371.406732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.406732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.743169 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -118.324 Base-Backbone interact. energy: -0.251 local terms energy: -124.682132 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -355.391037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.391037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.308579 (E_RNA) where: Base-Base interactions energy: -241.172 where: short stacking energy: -119.333 Base-Backbone interact. energy: -1.435 local terms energy: -113.701217 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -347.892791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.892791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.149284 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.010 local terms energy: -109.278975 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 1.256 (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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -340.060556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.060556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.231657 (E_RNA) where: Base-Base interactions energy: -232.765 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.157 local terms energy: -109.310391 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -315.468059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.468059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.857959 (E_RNA) where: Base-Base interactions energy: -217.362 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.745 local terms energy: -98.751639 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -312.033179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.033179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.449081 (E_RNA) where: Base-Base interactions energy: -211.191 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.077 local terms energy: -103.181318 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 2.416 (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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -393.586380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.586380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.835120 (E_RNA) where: Base-Base interactions energy: -264.033 where: short stacking energy: -129.162 Base-Backbone interact. energy: -0.015 local terms energy: -129.786891 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -382.472654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.472654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.775300 (E_RNA) where: Base-Base interactions energy: -257.590 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.020 local terms energy: -125.165826 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -383.590655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.590655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.791172 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -123.609 Base-Backbone interact. energy: -0.176 local terms energy: -130.824227 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 1.201 (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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -359.025348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.025348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.277331 (E_RNA) where: Base-Base interactions energy: -250.158 where: short stacking energy: -120.063 Base-Backbone interact. energy: -0.303 local terms energy: -108.816961 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -35.868 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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -363.116252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.116252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.283708 (E_RNA) where: Base-Base interactions energy: -241.346 where: short stacking energy: -118.329 Base-Backbone interact. energy: -0.004 local terms energy: -121.934362 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -38.732 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: 452 Temperature: 1.150000 Total energy: -346.843963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.843963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.629076 (E_RNA) where: Base-Base interactions energy: -241.476 where: short stacking energy: -108.943 Base-Backbone interact. energy: 2.663 local terms energy: -108.816071 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. 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: -350.383397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.383397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.706283 (E_RNA) where: Base-Base interactions energy: -240.671 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.441 local terms energy: -111.593882 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -355.020299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.020299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.632883 (E_RNA) where: Base-Base interactions energy: -247.361 where: short stacking energy: -117.583 Base-Backbone interact. energy: -0.612 local terms energy: -109.659402 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -338.510184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.510184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.077473 (E_RNA) where: Base-Base interactions energy: -236.995 where: short stacking energy: -112.522 Base-Backbone interact. energy: -0.275 local terms energy: -102.807201 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -323.456015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.456015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.708858 (E_RNA) where: Base-Base interactions energy: -221.897 where: short stacking energy: -113.805 Base-Backbone interact. energy: 1.399 local terms energy: -104.211214 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 1.253 (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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -399.041609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.041609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.290939 (E_RNA) where: Base-Base interactions energy: -260.098 where: short stacking energy: -135.569 Base-Backbone interact. energy: -1.024 local terms energy: -139.168968 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -382.126485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.126485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.430806 (E_RNA) where: Base-Base interactions energy: -252.234 where: short stacking energy: -115.113 Base-Backbone interact. energy: 0.096 local terms energy: -130.292476 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -398.678113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.678113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.446660 (E_RNA) where: Base-Base interactions energy: -262.217 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.827 local terms energy: -136.402986 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -378.965483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.965483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.195004 (E_RNA) where: Base-Base interactions energy: -253.957 where: short stacking energy: -125.248 Base-Backbone interact. energy: -1.221 local terms energy: -127.016936 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 3.230 (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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -358.447834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.447834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.344442 (E_RNA) where: Base-Base interactions energy: -239.259 where: short stacking energy: -116.455 Base-Backbone interact. energy: -1.439 local terms energy: -119.646082 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 1.897 (S_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: -341.327855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.327855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.038410 (E_RNA) where: Base-Base interactions energy: -228.305 where: short stacking energy: -114.112 Base-Backbone interact. energy: -0.134 local terms energy: -113.599534 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -359.852807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.852807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.045416 (E_RNA) where: Base-Base interactions energy: -240.274 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.026 local terms energy: -119.745656 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -38.234 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: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -336.990905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.990905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.503435 (E_RNA) where: Base-Base interactions energy: -224.546 where: short stacking energy: -94.760 Base-Backbone interact. energy: -0.245 local terms energy: -112.712492 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -332.029897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.029897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.456371 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -101.200 Base-Backbone interact. energy: -0.501 local terms energy: -114.338339 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -32.640 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -328.468984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.468984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.568246 (E_RNA) where: Base-Base interactions energy: -211.924 where: short stacking energy: -98.145 Base-Backbone interact. energy: -0.354 local terms energy: -117.289518 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -392.529712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.529712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.870260 (E_RNA) where: Base-Base interactions energy: -262.444 where: short stacking energy: -133.169 Base-Backbone interact. energy: -0.265 local terms energy: -130.160852 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -398.886002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.886002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.260283 (E_RNA) where: Base-Base interactions energy: -262.902 where: short stacking energy: -130.584 Base-Backbone interact. energy: -0.416 local terms energy: -136.942243 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -385.946867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.946867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.828096 (E_RNA) where: Base-Base interactions energy: -260.211 where: short stacking energy: -129.407 Base-Backbone interact. energy: -0.841 local terms energy: -125.775775 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -369.048141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.048141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.036189 (E_RNA) where: Base-Base interactions energy: -245.656 where: short stacking energy: -124.550 Base-Backbone interact. energy: -0.239 local terms energy: -124.141627 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.988 (S_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: 454 Temperature: 1.100000 Total energy: -353.121600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.121600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.098865 (E_RNA) where: Base-Base interactions energy: -235.104 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.643 local terms energy: -118.351642 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.977 (S_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: 454 Temperature: 1.150000 Total energy: -352.668627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.668627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.275548 (E_RNA) where: Base-Base interactions energy: -241.803 where: short stacking energy: -120.171 Base-Backbone interact. energy: 0.665 local terms energy: -112.137493 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -34.104 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: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -348.253895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.253895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.892444 (E_RNA) where: Base-Base interactions energy: -242.874 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.199 local terms energy: -105.819644 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -338.727043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.727043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.687471 (E_RNA) where: Base-Base interactions energy: -235.306 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.028 local terms energy: -104.353487 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -339.115304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.115304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.394727 (E_RNA) where: Base-Base interactions energy: -228.712 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.180 local terms energy: -114.502605 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -342.548342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.548342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.210580 (E_RNA) where: Base-Base interactions energy: -223.585 where: short stacking energy: -102.203 Base-Backbone interact. energy: -0.042 local terms energy: -119.583373 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -400.205240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.205240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.578734 (E_RNA) where: Base-Base interactions energy: -265.483 where: short stacking energy: -132.727 Base-Backbone interact. energy: -0.034 local terms energy: -135.061693 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -35.654 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: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -394.501105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.501105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.639011 (E_RNA) where: Base-Base interactions energy: -264.306 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.005 local terms energy: -131.327919 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -382.352714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.352714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.331446 (E_RNA) where: Base-Base interactions energy: -252.675 where: short stacking energy: -123.341 Base-Backbone interact. energy: 1.536 local terms energy: -132.191782 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -366.296413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.296413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.751977 (E_RNA) where: Base-Base interactions energy: -239.983 where: short stacking energy: -113.064 Base-Backbone interact. energy: -0.042 local terms energy: -126.726718 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -370.300330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.300330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.760476 (E_RNA) where: Base-Base interactions energy: -250.824 where: short stacking energy: -122.447 Base-Backbone interact. energy: -0.908 local terms energy: -120.028526 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 1.460 (S_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: 455 Temperature: 1.150000 Total energy: -354.065191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.065191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.560904 (E_RNA) where: Base-Base interactions energy: -228.682 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.777 local terms energy: -126.102308 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -346.356722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.356722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.117969 (E_RNA) where: Base-Base interactions energy: -243.622 where: short stacking energy: -117.141 Base-Backbone interact. energy: -0.017 local terms energy: -103.479022 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -34.496 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -330.787500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.787500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.619824 (E_RNA) where: Base-Base interactions energy: -211.954 where: short stacking energy: -102.052 Base-Backbone interact. energy: -1.023 local terms energy: -120.642962 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -326.400526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.400526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.399022 (E_RNA) where: Base-Base interactions energy: -218.794 where: short stacking energy: -100.995 Base-Backbone interact. energy: -0.089 local terms energy: -108.515419 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -310.151206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.151206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.266748 (E_RNA) where: Base-Base interactions energy: -217.871 where: short stacking energy: -101.205 Base-Backbone interact. energy: -0.499 local terms energy: -92.896384 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 1.116 (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: 456 Temperature: 0.900000 Total energy: -401.229109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.229109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.747916 (E_RNA) where: Base-Base interactions energy: -270.523 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.090 local terms energy: -131.134259 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -39.784 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -390.893358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.893358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.239040 (E_RNA) where: Base-Base interactions energy: -263.439 where: short stacking energy: -133.116 Base-Backbone interact. energy: -1.637 local terms energy: -126.162592 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -375.929111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.929111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.580659 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.197 local terms energy: -131.647406 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -370.528622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.528622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.563157 (E_RNA) where: Base-Base interactions energy: -253.270 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.406 local terms energy: -120.887564 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 4.035 (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: 456 Temperature: 1.100000 Total energy: -350.260933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.260933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.153172 (E_RNA) where: Base-Base interactions energy: -236.344 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.576 local terms energy: -116.233284 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 2.892 (S_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: 456 Temperature: 1.150000 Total energy: -354.929377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.929377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.194450 (E_RNA) where: Base-Base interactions energy: -241.897 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.924 local terms energy: -113.373181 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 1.265 (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: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -342.102745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.102745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.270349 (E_RNA) where: Base-Base interactions energy: -233.018 where: short stacking energy: -107.376 Base-Backbone interact. energy: -1.200 local terms energy: -109.052706 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -349.914730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.914730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.468209 (E_RNA) where: Base-Base interactions energy: -231.924 where: short stacking energy: -114.965 Base-Backbone interact. energy: -0.073 local terms energy: -119.470963 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -330.580408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.580408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.003807 (E_RNA) where: Base-Base interactions energy: -219.675 where: short stacking energy: -108.043 Base-Backbone interact. energy: 0.467 local terms energy: -112.796480 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -328.100324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.100324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.298513 (E_RNA) where: Base-Base interactions energy: -220.344 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.092 local terms energy: -108.861879 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 1.198 (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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -394.998632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.998632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.390487 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -133.130 Base-Backbone interact. energy: -0.154 local terms energy: -135.208873 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -389.032145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.615191 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -129.283 Base-Backbone interact. energy: -3.046 local terms energy: -125.966437 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -372.168675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.168675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.563522 (E_RNA) where: Base-Base interactions energy: -252.469 where: short stacking energy: -122.039 Base-Backbone interact. energy: -1.729 local terms energy: -119.365120 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -366.555055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.555055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.386165 (E_RNA) where: Base-Base interactions energy: -246.802 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.396 local terms energy: -120.188421 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -371.923128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.923128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.727253 (E_RNA) where: Base-Base interactions energy: -244.885 where: short stacking energy: -122.186 Base-Backbone interact. energy: -0.249 local terms energy: -127.593443 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -35.594 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: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -362.374419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.374419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.309609 (E_RNA) where: Base-Base interactions energy: -246.456 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.250 local terms energy: -116.604095 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -351.425785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.425785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.281155 (E_RNA) where: Base-Base interactions energy: -230.953 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.051 local terms energy: -121.276662 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -341.811607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.811607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.000576 (E_RNA) where: Base-Base interactions energy: -229.692 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.096 local terms energy: -112.212511 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -338.845566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.845566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.715725 (E_RNA) where: Base-Base interactions energy: -225.524 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.412 local terms energy: -113.779190 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -318.764042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.764042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.944954 (E_RNA) where: Base-Base interactions energy: -226.630 where: short stacking energy: -112.125 Base-Backbone interact. energy: -0.903 local terms energy: -92.411674 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 1.181 (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: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -396.334640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.334640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.936094 (E_RNA) where: Base-Base interactions energy: -269.236 where: short stacking energy: -133.308 Base-Backbone interact. energy: -1.832 local terms energy: -126.868138 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -382.379681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.379681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.197315 (E_RNA) where: Base-Base interactions energy: -256.510 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.173 local terms energy: -127.514183 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -384.531747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.531747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.706172 (E_RNA) where: Base-Base interactions energy: -262.452 where: short stacking energy: -124.782 Base-Backbone interact. energy: -0.642 local terms energy: -121.612583 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -35.081 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -369.734044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.734044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.444535 (E_RNA) where: Base-Base interactions energy: -246.628 where: short stacking energy: -119.831 Base-Backbone interact. energy: 1.670 local terms energy: -125.486786 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -369.988301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.988301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.643461 (E_RNA) where: Base-Base interactions energy: -243.047 where: short stacking energy: -130.163 Base-Backbone interact. energy: -0.178 local terms energy: -127.418910 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -348.994711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.994711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.518856 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.019 local terms energy: -118.252637 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -342.824947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.824947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.259459 (E_RNA) where: Base-Base interactions energy: -229.836 where: short stacking energy: -115.086 Base-Backbone interact. energy: -0.472 local terms energy: -113.951355 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -343.963360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.963360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.391999 (E_RNA) where: Base-Base interactions energy: -218.690 where: short stacking energy: -107.502 Base-Backbone interact. energy: -0.759 local terms energy: -124.943339 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -330.513445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.513445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.124561 (E_RNA) where: Base-Base interactions energy: -221.100 where: short stacking energy: -96.547 Base-Backbone interact. energy: -0.264 local terms energy: -110.761215 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -334.997381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.997381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.320400 (E_RNA) where: Base-Base interactions energy: -226.372 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.311 local terms energy: -110.637531 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 2.323 (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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -390.891263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.891263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.245930 (E_RNA) where: Base-Base interactions energy: -259.001 where: short stacking energy: -121.046 Base-Backbone interact. energy: 0.346 local terms energy: -132.591035 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -35.553 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: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -390.692600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.692600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.789310 (E_RNA) where: Base-Base interactions energy: -262.613 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.301 local terms energy: -127.875123 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -385.381619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.381619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.003403 (E_RNA) where: Base-Base interactions energy: -257.617 where: short stacking energy: -130.594 Base-Backbone interact. energy: 0.532 local terms energy: -128.918919 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -364.182857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.182857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.517060 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -110.267 Base-Backbone interact. energy: -0.023 local terms energy: -124.168839 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -35.667 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -352.983654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.983654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.308876 (E_RNA) where: Base-Base interactions energy: -233.081 where: short stacking energy: -112.394 Base-Backbone interact. energy: -0.001 local terms energy: -120.226533 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -362.823548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.823548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.609272 (E_RNA) where: Base-Base interactions energy: -241.197 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.009 local terms energy: -122.402800 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -351.529863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.529863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.348413 (E_RNA) where: Base-Base interactions energy: -232.324 where: short stacking energy: -113.381 Base-Backbone interact. energy: -0.377 local terms energy: -119.646533 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -338.267063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.267063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.130930 (E_RNA) where: Base-Base interactions energy: -225.990 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.219 local terms energy: -113.921998 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 1.864 (S_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: 459 Temperature: 1.300000 Total energy: -341.492761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.492761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.384879 (E_RNA) where: Base-Base interactions energy: -231.406 where: short stacking energy: -110.460 Base-Backbone interact. energy: -0.004 local terms energy: -110.974794 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -328.316968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.316968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.156612 (E_RNA) where: Base-Base interactions energy: -213.946 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.627 local terms energy: -114.583798 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.840 (S_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: -403.034311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.034311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.326707 (E_RNA) where: Base-Base interactions energy: -271.983 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.355 local terms energy: -130.988582 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -385.018494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.018494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.197518 (E_RNA) where: Base-Base interactions energy: -260.818 where: short stacking energy: -133.177 Base-Backbone interact. energy: -0.357 local terms energy: -124.021901 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -37.903 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: 460 Temperature: 1.000000 Total energy: -393.808970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.808970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.296768 (E_RNA) where: Base-Base interactions energy: -261.910 where: short stacking energy: -132.666 Base-Backbone interact. energy: -0.616 local terms energy: -132.770620 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -372.013255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.643547 (E_RNA) where: Base-Base interactions energy: -243.462 where: short stacking energy: -120.278 Base-Backbone interact. energy: -0.364 local terms energy: -129.817360 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -370.541951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.541951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.979201 (E_RNA) where: Base-Base interactions energy: -243.959 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.026 local terms energy: -126.993947 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -363.544966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.544966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.141120 (E_RNA) where: Base-Base interactions energy: -241.749 where: short stacking energy: -114.435 Base-Backbone interact. energy: -0.287 local terms energy: -122.105355 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -338.709153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.709153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.316081 (E_RNA) where: Base-Base interactions energy: -231.174 where: short stacking energy: -110.397 Base-Backbone interact. energy: -0.363 local terms energy: -111.779240 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 4.607 (S_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: 460 Temperature: 1.250000 Total energy: -344.938791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.938791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.746288 (E_RNA) where: Base-Base interactions energy: -218.566 where: short stacking energy: -105.817 Base-Backbone interact. energy: -0.430 local terms energy: -128.750826 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 2.807 (S_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: 460 Temperature: 1.300000 Total energy: -333.179814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.179814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.644562 (E_RNA) where: Base-Base interactions energy: -216.232 where: short stacking energy: -109.543 Base-Backbone interact. energy: -0.088 local terms energy: -117.323719 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -313.243486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.958738 (E_RNA) where: Base-Base interactions energy: -222.486 where: short stacking energy: -107.844 Base-Backbone interact. energy: -1.470 local terms energy: -91.002341 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 1.715 (S_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: -396.881382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.881382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.947251 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.850 local terms energy: -134.738645 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -382.149835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.149835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.009739 (E_RNA) where: Base-Base interactions energy: -257.011 where: short stacking energy: -126.783 Base-Backbone interact. energy: -1.959 local terms energy: -124.039696 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -379.456598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.456598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.462667 (E_RNA) where: Base-Base interactions energy: -246.580 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.040 local terms energy: -134.842998 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 2.006 (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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -362.676165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.676165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.986489 (E_RNA) where: Base-Base interactions energy: -236.819 where: short stacking energy: -105.147 Base-Backbone interact. energy: -0.495 local terms energy: -125.673170 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -368.078112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.078112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.181425 (E_RNA) where: Base-Base interactions energy: -248.813 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.050 local terms energy: -120.318244 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 1.103 (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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -356.933059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.933059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.605569 (E_RNA) where: Base-Base interactions energy: -240.167 where: short stacking energy: -122.679 Base-Backbone interact. energy: -0.923 local terms energy: -116.515739 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -341.763726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.763726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.140894 (E_RNA) where: Base-Base interactions energy: -230.762 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.459 local terms energy: -110.919714 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -29.008 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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -333.723273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.723273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.842229 (E_RNA) where: Base-Base interactions energy: -223.680 where: short stacking energy: -105.491 Base-Backbone interact. energy: -1.145 local terms energy: -110.017305 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 1.119 (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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -337.043571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.043571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.054134 (E_RNA) where: Base-Base interactions energy: -226.615 where: short stacking energy: -110.356 Base-Backbone interact. energy: -0.020 local terms energy: -114.419037 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 4.011 (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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -330.784593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.784593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.517897 (E_RNA) where: Base-Base interactions energy: -221.302 where: short stacking energy: -114.037 Base-Backbone interact. energy: -0.008 local terms energy: -111.207622 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 1.733 (S_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: 462 Temperature: 0.900000 Total energy: -389.529450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.529450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.580485 (E_RNA) where: Base-Base interactions energy: -256.398 where: short stacking energy: -129.899 Base-Backbone interact. energy: -0.972 local terms energy: -133.210585 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 1.051 (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: 462 Temperature: 0.950000 Total energy: -393.886313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.886313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.395541 (E_RNA) where: Base-Base interactions energy: -261.819 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.163 local terms energy: -132.413458 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -37.303 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: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -378.946730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.946730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.547082 (E_RNA) where: Base-Base interactions energy: -254.512 where: short stacking energy: -125.289 Base-Backbone interact. energy: -0.323 local terms energy: -124.712278 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -35.740 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: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -371.506002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.506002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.068693 (E_RNA) where: Base-Base interactions energy: -252.085 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.044 local terms energy: -119.939376 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -362.143670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.143670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.368470 (E_RNA) where: Base-Base interactions energy: -248.698 where: short stacking energy: -126.051 Base-Backbone interact. energy: 0.430 local terms energy: -115.100644 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -362.169076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.169076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.554336 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -114.898 Base-Backbone interact. energy: -0.024 local terms energy: -122.541747 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -343.919915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.919915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.791351 (E_RNA) where: Base-Base interactions energy: -223.022 where: short stacking energy: -121.910 Base-Backbone interact. energy: 0.744 local terms energy: -123.513245 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 1.871 (S_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: 462 Temperature: 1.250000 Total energy: -326.733638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.733638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.291544 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -102.522 Base-Backbone interact. energy: -1.150 local terms energy: -105.052663 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -323.028742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.028742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.501827 (E_RNA) where: Base-Base interactions energy: -218.127 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.048 local terms energy: -105.327233 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -326.531812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.531812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.514444 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.122 local terms energy: -107.388141 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 2.983 (S_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: 463 Temperature: 0.900000 Total energy: -387.998461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.998461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.100176 (E_RNA) where: Base-Base interactions energy: -255.127 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.122 local terms energy: -132.850761 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -387.820805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.820805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.398167 (E_RNA) where: Base-Base interactions energy: -260.328 where: short stacking energy: -126.341 Base-Backbone interact. energy: -0.067 local terms energy: -128.003906 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -389.107591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.984611 (E_RNA) where: Base-Base interactions energy: -257.254 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.560 local terms energy: -132.170420 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -361.693669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.693669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.885551 (E_RNA) where: Base-Base interactions energy: -236.643 where: short stacking energy: -111.251 Base-Backbone interact. energy: -0.869 local terms energy: -124.373324 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -353.498545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.498545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.585337 (E_RNA) where: Base-Base interactions energy: -227.073 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.236 local terms energy: -128.275511 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 2.087 (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: 463 Temperature: 1.150000 Total energy: -358.101159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.101159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.355823 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.253 local terms energy: -111.446384 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -346.983113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.983113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.098091 (E_RNA) where: Base-Base interactions energy: -228.796 where: short stacking energy: -100.714 Base-Backbone interact. energy: -0.153 local terms energy: -119.148783 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 1.115 (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: 463 Temperature: 1.250000 Total energy: -346.675405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.675405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.256477 (E_RNA) where: Base-Base interactions energy: -233.004 where: short stacking energy: -109.681 Base-Backbone interact. energy: -0.006 local terms energy: -114.246466 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -333.923812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.923812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.721878 (E_RNA) where: Base-Base interactions energy: -222.648 where: short stacking energy: -110.690 Base-Backbone interact. energy: -0.224 local terms energy: -113.850089 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 2.798 (S_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: 463 Temperature: 1.350000 Total energy: -329.085911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.085911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.175883 (E_RNA) where: Base-Base interactions energy: -224.034 where: short stacking energy: -107.977 Base-Backbone interact. energy: 0.949 local terms energy: -108.091099 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -394.459452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.459452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.551604 (E_RNA) where: Base-Base interactions energy: -261.180 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.985 local terms energy: -132.386937 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -37.309 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -387.330354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.330354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.659175 (E_RNA) where: Base-Base interactions energy: -254.679 where: short stacking energy: -130.087 Base-Backbone interact. energy: -0.086 local terms energy: -132.893978 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -382.860432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.860432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.970773 (E_RNA) where: Base-Base interactions energy: -257.331 where: short stacking energy: -130.013 Base-Backbone interact. energy: -1.130 local terms energy: -125.509681 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 1.110 (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: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -362.953596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.953596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.141692 (E_RNA) where: Base-Base interactions energy: -249.420 where: short stacking energy: -111.565 Base-Backbone interact. energy: -0.068 local terms energy: -113.652989 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -361.248960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.248960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.941295 (E_RNA) where: Base-Base interactions energy: -235.779 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.591 local terms energy: -125.571989 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -363.453251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.453251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.304968 (E_RNA) where: Base-Base interactions energy: -245.118 where: short stacking energy: -122.404 Base-Backbone interact. energy: -2.193 local terms energy: -116.993799 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -345.477205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.477205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.819960 (E_RNA) where: Base-Base interactions energy: -237.468 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.103 local terms energy: -108.248390 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -346.944182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.944182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.858430 (E_RNA) where: Base-Base interactions energy: -227.136 where: short stacking energy: -108.370 Base-Backbone interact. energy: 0.578 local terms energy: -122.300126 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -317.567166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.567166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.695192 (E_RNA) where: Base-Base interactions energy: -219.155 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.414 local terms energy: -100.126068 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 2.128 (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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -316.281176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.281176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.211736 (E_RNA) where: Base-Base interactions energy: -215.424 where: short stacking energy: -95.773 Base-Backbone interact. energy: 0.043 local terms energy: -103.830154 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 2.931 (S_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: 465 Temperature: 0.900000 Total energy: -398.046675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.046675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.718888 (E_RNA) where: Base-Base interactions energy: -261.281 where: short stacking energy: -131.015 Base-Backbone interact. energy: -0.893 local terms energy: -136.544418 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -380.495449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.495449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.905878 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -127.091 Base-Backbone interact. energy: -0.521 local terms energy: -126.846910 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 1.410 (S_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: 465 Temperature: 1.000000 Total energy: -377.960830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.960830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.071485 (E_RNA) where: Base-Base interactions energy: -255.798 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.988 local terms energy: -122.285211 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 1.111 (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: 465 Temperature: 1.050000 Total energy: -377.644232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.644232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.063844 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -125.568 Base-Backbone interact. energy: -0.168 local terms energy: -121.369519 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -353.175741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.175741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.705092 (E_RNA) where: Base-Base interactions energy: -241.798 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.615 local terms energy: -111.292285 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -353.731221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.731221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.346958 (E_RNA) where: Base-Base interactions energy: -238.159 where: short stacking energy: -113.749 Base-Backbone interact. energy: 0.840 local terms energy: -117.028380 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -350.408324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.408324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.206105 (E_RNA) where: Base-Base interactions energy: -236.390 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.144 local terms energy: -114.672578 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -353.547345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.547345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.691631 (E_RNA) where: Base-Base interactions energy: -232.403 where: short stacking energy: -115.049 Base-Backbone interact. energy: -1.298 local terms energy: -120.990941 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.144 (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: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -329.593975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.593975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.016478 (E_RNA) where: Base-Base interactions energy: -226.937 where: short stacking energy: -107.251 Base-Backbone interact. energy: -0.297 local terms energy: -104.782488 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -313.805829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.805829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.387415 (E_RNA) where: Base-Base interactions energy: -216.374 where: short stacking energy: -100.233 Base-Backbone interact. energy: -0.691 local terms energy: -98.322216 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 1.582 (S_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: 466 Temperature: 0.900000 Total energy: -394.226424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.226424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.414756 (E_RNA) where: Base-Base interactions energy: -261.699 where: short stacking energy: -133.246 Base-Backbone interact. energy: -0.343 local terms energy: -133.373289 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -384.058753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.058753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.872824 (E_RNA) where: Base-Base interactions energy: -254.422 where: short stacking energy: -129.245 Base-Backbone interact. energy: -2.626 local terms energy: -127.825158 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -386.286432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.286432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.943141 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -125.124 Base-Backbone interact. energy: -0.592 local terms energy: -134.457119 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -373.917760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.917760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.357675 (E_RNA) where: Base-Base interactions energy: -253.873 where: short stacking energy: -129.752 Base-Backbone interact. energy: -0.016 local terms energy: -121.468077 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -351.863459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.863459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.193082 (E_RNA) where: Base-Base interactions energy: -231.044 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.179 local terms energy: -120.970714 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -363.688346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.688346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.156437 (E_RNA) where: Base-Base interactions energy: -235.812 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.029 local terms energy: -129.315800 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -334.421956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.421956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.170617 (E_RNA) where: Base-Base interactions energy: -225.540 where: short stacking energy: -106.869 Base-Backbone interact. energy: 0.449 local terms energy: -111.079127 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -339.241046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.241046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.253836 (E_RNA) where: Base-Base interactions energy: -232.293 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.629 local terms energy: -108.332001 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -323.706816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.706816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.551082 (E_RNA) where: Base-Base interactions energy: -211.177 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.015 local terms energy: -113.359411 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.844 (S_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: 466 Temperature: 1.350000 Total energy: -300.479508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.479508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.470379 (E_RNA) where: Base-Base interactions energy: -199.571 where: short stacking energy: -95.668 Base-Backbone interact. energy: 0.434 local terms energy: -103.333228 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 1.991 (S_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: 467 Temperature: 0.900000 Total energy: -402.301105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.301105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.569792 (E_RNA) where: Base-Base interactions energy: -267.133 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.392 local terms energy: -135.045125 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -394.812640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.812640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.340535 (E_RNA) where: Base-Base interactions energy: -257.942 where: short stacking energy: -130.015 Base-Backbone interact. energy: -0.052 local terms energy: -137.345959 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -383.741794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.741794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.443704 (E_RNA) where: Base-Base interactions energy: -248.924 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.004 local terms energy: -135.515408 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -360.065217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.065217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.976151 (E_RNA) where: Base-Base interactions energy: -236.296 where: short stacking energy: -119.932 Base-Backbone interact. energy: -1.900 local terms energy: -122.780587 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -361.963502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.963502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.241485 (E_RNA) where: Base-Base interactions energy: -241.329 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.060 local terms energy: -121.852516 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -350.764715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.764715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.706068 (E_RNA) where: Base-Base interactions energy: -231.849 where: short stacking energy: -110.575 Base-Backbone interact. energy: 0.227 local terms energy: -120.084074 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -348.675513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.675513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.784150 (E_RNA) where: Base-Base interactions energy: -232.405 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.636 local terms energy: -116.743442 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 1.109 (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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -346.037716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.037716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.139089 (E_RNA) where: Base-Base interactions energy: -227.920 where: short stacking energy: -102.306 Base-Backbone interact. energy: -0.782 local terms energy: -119.437067 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -334.205852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.205852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.209314 (E_RNA) where: Base-Base interactions energy: -225.235 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.577 local terms energy: -110.397477 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 2.003 (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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -313.201713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.201713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.752419 (E_RNA) where: Base-Base interactions energy: -201.659 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.105 local terms energy: -116.987990 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -396.954336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.954336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.038219 (E_RNA) where: Base-Base interactions energy: -258.096 where: short stacking energy: -119.781 Base-Backbone interact. energy: -0.539 local terms energy: -138.402406 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -40.268 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: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -384.563965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.563965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.099930 (E_RNA) where: Base-Base interactions energy: -258.599 where: short stacking energy: -130.458 Base-Backbone interact. energy: -0.071 local terms energy: -126.429345 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -35.566 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: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -382.198842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.198842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.685987 (E_RNA) where: Base-Base interactions energy: -254.095 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.353 local terms energy: -128.237243 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -36.689 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -369.825961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.825961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.417030 (E_RNA) where: Base-Base interactions energy: -250.034 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.023 local terms energy: -120.359278 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -371.234339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.234339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.596657 (E_RNA) where: Base-Base interactions energy: -252.902 where: short stacking energy: -122.374 Base-Backbone interact. energy: 0.710 local terms energy: -119.404519 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -350.232889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.232889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.731364 (E_RNA) where: Base-Base interactions energy: -233.596 where: short stacking energy: -105.941 Base-Backbone interact. energy: -0.061 local terms energy: -117.073629 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -352.380085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.380085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860304 (E_RNA) where: Base-Base interactions energy: -237.497 where: short stacking energy: -111.605 Base-Backbone interact. energy: -0.465 local terms energy: -114.898875 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -342.841930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.841930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.212400 (E_RNA) where: Base-Base interactions energy: -226.381 where: short stacking energy: -109.220 Base-Backbone interact. energy: 1.991 local terms energy: -119.822409 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -313.490802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.490802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.794086 (E_RNA) where: Base-Base interactions energy: -220.830 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.158 local terms energy: -93.806376 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -319.674414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.674414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.708641 (E_RNA) where: Base-Base interactions energy: -213.111 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.634 local terms energy: -108.963653 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -390.156817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.156817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.858170 (E_RNA) where: Base-Base interactions energy: -264.084 where: short stacking energy: -131.189 Base-Backbone interact. energy: -0.594 local terms energy: -126.180928 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -393.213764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.213764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.530113 (E_RNA) where: Base-Base interactions energy: -262.869 where: short stacking energy: -131.081 Base-Backbone interact. energy: -2.070 local terms energy: -128.590984 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -382.749359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.749359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.122381 (E_RNA) where: Base-Base interactions energy: -249.914 where: short stacking energy: -126.312 Base-Backbone interact. energy: -0.015 local terms energy: -133.193222 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -39.785 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -381.128541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.128541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.630838 (E_RNA) where: Base-Base interactions energy: -255.165 where: short stacking energy: -127.547 Base-Backbone interact. energy: -3.203 local terms energy: -124.263015 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 1.502 (S_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: 469 Temperature: 1.100000 Total energy: -368.150150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.150150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.457196 (E_RNA) where: Base-Base interactions energy: -242.650 where: short stacking energy: -119.065 Base-Backbone interact. energy: -1.075 local terms energy: -124.732792 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -362.343057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.343057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.795124 (E_RNA) where: Base-Base interactions energy: -243.226 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.825 local terms energy: -118.744875 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -339.531792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.531792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.336620 (E_RNA) where: Base-Base interactions energy: -229.678 where: short stacking energy: -108.858 Base-Backbone interact. energy: -1.506 local terms energy: -109.151728 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -332.016449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.016449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.959938 (E_RNA) where: Base-Base interactions energy: -214.937 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.166 local terms energy: -118.857119 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -332.933959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.933959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.700972 (E_RNA) where: Base-Base interactions energy: -222.751 where: short stacking energy: -110.886 Base-Backbone interact. energy: -0.020 local terms energy: -110.929503 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -335.514601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.514601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.115767 (E_RNA) where: Base-Base interactions energy: -228.023 where: short stacking energy: -110.040 Base-Backbone interact. energy: -1.169 local terms energy: -106.923765 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -399.523417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.523417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.048560 (E_RNA) where: Base-Base interactions energy: -266.571 where: short stacking energy: -126.473 Base-Backbone interact. energy: -0.703 local terms energy: -132.774880 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -393.869270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.869270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.763920 (E_RNA) where: Base-Base interactions energy: -263.786 where: short stacking energy: -126.688 Base-Backbone interact. energy: -0.169 local terms energy: -130.809124 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.895 (S_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: 470 Temperature: 1.000000 Total energy: -384.633842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.633842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.094017 (E_RNA) where: Base-Base interactions energy: -258.561 where: short stacking energy: -132.771 Base-Backbone interact. energy: 0.025 local terms energy: -126.557039 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -36.719 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: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -371.804399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.804399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.932500 (E_RNA) where: Base-Base interactions energy: -247.566 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.247 local terms energy: -124.119684 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -364.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.871853 (E_RNA) where: Base-Base interactions energy: -247.471 where: short stacking energy: -123.071 Base-Backbone interact. energy: -0.804 local terms energy: -116.596877 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -349.253562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.253562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.493141 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -107.481 Base-Backbone interact. energy: -0.589 local terms energy: -119.708812 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -344.758916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.758916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.704813 (E_RNA) where: Base-Base interactions energy: -241.902 where: short stacking energy: -111.628 Base-Backbone interact. energy: -0.414 local terms energy: -103.388954 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -30.578 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -334.174986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.174986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.563508 (E_RNA) where: Base-Base interactions energy: -228.326 where: short stacking energy: -95.902 Base-Backbone interact. energy: -0.323 local terms energy: -105.913616 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -336.391244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.391244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.728403 (E_RNA) where: Base-Base interactions energy: -225.113 where: short stacking energy: -108.413 Base-Backbone interact. energy: 0.038 local terms energy: -111.653187 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -33.278 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: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -324.244579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.244579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.835661 (E_RNA) where: Base-Base interactions energy: -205.899 where: short stacking energy: -101.938 Base-Backbone interact. energy: -1.675 local terms energy: -117.261815 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -404.980338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.980338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.048956 (E_RNA) where: Base-Base interactions energy: -275.229 where: short stacking energy: -135.975 Base-Backbone interact. energy: -0.143 local terms energy: -129.676680 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -37.449 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: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -396.431635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.431635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.142884 (E_RNA) where: Base-Base interactions energy: -269.844 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.252 local terms energy: -127.046828 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -377.397036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.397036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.086428 (E_RNA) where: Base-Base interactions energy: -251.476 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.013 local terms energy: -127.598318 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 1.689 (S_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: 471 Temperature: 1.050000 Total energy: -386.712413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.712413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.382158 (E_RNA) where: Base-Base interactions energy: -247.348 where: short stacking energy: -129.073 Base-Backbone interact. energy: -1.139 local terms energy: -138.895570 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -364.313171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.313171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.715035 (E_RNA) where: Base-Base interactions energy: -243.189 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.015 local terms energy: -123.510242 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -357.144852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.144852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.295331 (E_RNA) where: Base-Base interactions energy: -237.838 where: short stacking energy: -119.679 Base-Backbone interact. energy: -0.209 local terms energy: -120.248273 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 1.150 (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: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -352.769181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.769181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.305692 (E_RNA) where: Base-Base interactions energy: -228.303 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.627 local terms energy: -126.375536 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 2.537 (S_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: -343.752172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.752172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.906899 (E_RNA) where: Base-Base interactions energy: -229.851 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.105 local terms energy: -113.951033 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -337.094136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.094136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.718445 (E_RNA) where: Base-Base interactions energy: -223.455 where: short stacking energy: -111.647 Base-Backbone interact. energy: -0.002 local terms energy: -114.261605 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -28.698 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: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -321.230614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.230614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.565639 (E_RNA) where: Base-Base interactions energy: -216.454 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.037 local terms energy: -106.074996 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -394.323039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.323039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.565433 (E_RNA) where: Base-Base interactions energy: -260.575 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.001 local terms energy: -133.989785 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -387.922816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.922816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.138933 (E_RNA) where: Base-Base interactions energy: -259.139 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.281 local terms energy: -129.718451 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -378.085467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.085467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.254714 (E_RNA) where: Base-Base interactions energy: -249.651 where: short stacking energy: -119.636 Base-Backbone interact. energy: -1.408 local terms energy: -127.195759 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -372.970545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.970545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777771 (E_RNA) where: Base-Base interactions energy: -246.107 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.218 local terms energy: -127.453043 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.807 (S_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: -363.689723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.689723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.725991 (E_RNA) where: Base-Base interactions energy: -248.274 where: short stacking energy: -120.754 Base-Backbone interact. energy: -1.071 local terms energy: -115.381253 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -362.462249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.462249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.726624 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -109.986 Base-Backbone interact. energy: -0.646 local terms energy: -123.938019 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -33.135 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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -354.019135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.019135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.533573 (E_RNA) where: Base-Base interactions energy: -242.015 where: short stacking energy: -106.552 Base-Backbone interact. energy: -0.150 local terms energy: -112.367813 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -333.715626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.715626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.813610 (E_RNA) where: Base-Base interactions energy: -222.062 where: short stacking energy: -105.226 Base-Backbone interact. energy: -0.644 local terms energy: -115.107757 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -320.126774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.126774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.580734 (E_RNA) where: Base-Base interactions energy: -222.539 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.004 local terms energy: -98.037756 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -338.503628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.503628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.195093 (E_RNA) where: Base-Base interactions energy: -222.818 where: short stacking energy: -113.967 Base-Backbone interact. energy: 0.240 local terms energy: -116.617201 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -394.769068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.769068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.444771 (E_RNA) where: Base-Base interactions energy: -267.848 where: short stacking energy: -132.174 Base-Backbone interact. energy: -0.004 local terms energy: -127.592881 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -379.735300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.735300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.854053 (E_RNA) where: Base-Base interactions energy: -256.424 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.003 local terms energy: -125.427125 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -374.358185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.358185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.843247 (E_RNA) where: Base-Base interactions energy: -251.277 where: short stacking energy: -127.866 Base-Backbone interact. energy: -0.489 local terms energy: -124.077300 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -368.465087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.465087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.571441 (E_RNA) where: Base-Base interactions energy: -241.705 where: short stacking energy: -121.779 Base-Backbone interact. energy: -1.052 local terms energy: -126.813988 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -372.929805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.929805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.038044 (E_RNA) where: Base-Base interactions energy: -252.517 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.388 local terms energy: -120.132930 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -32.091 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -361.915660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.915660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.292203 (E_RNA) where: Base-Base interactions energy: -242.636 where: short stacking energy: -125.714 Base-Backbone interact. energy: -0.003 local terms energy: -121.653344 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -349.936943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.936943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.186732 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -106.883 Base-Backbone interact. energy: -0.142 local terms energy: -120.906082 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -37.736 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: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -329.814079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.814079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.231128 (E_RNA) where: Base-Base interactions energy: -214.212 where: short stacking energy: -101.124 Base-Backbone interact. energy: 0.920 local terms energy: -119.939137 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -344.194198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.194198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.777941 (E_RNA) where: Base-Base interactions energy: -232.151 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.299 local terms energy: -112.327120 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -331.585830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.585830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.089765 (E_RNA) where: Base-Base interactions energy: -228.118 where: short stacking energy: -111.770 Base-Backbone interact. energy: -0.106 local terms energy: -103.866019 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -397.138933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.138933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.085596 (E_RNA) where: Base-Base interactions energy: -261.365 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.002 local terms energy: -136.719003 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -396.312346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.312346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.336206 (E_RNA) where: Base-Base interactions energy: -262.945 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.002 local terms energy: -134.389309 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 1.024 (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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -387.571939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.571939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.417501 (E_RNA) where: Base-Base interactions energy: -257.821 where: short stacking energy: -129.294 Base-Backbone interact. energy: -0.042 local terms energy: -130.553785 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.846 (S_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: 474 Temperature: 1.050000 Total energy: -380.572668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.572668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.503940 (E_RNA) where: Base-Base interactions energy: -250.515 where: short stacking energy: -120.129 Base-Backbone interact. energy: -1.438 local terms energy: -129.550891 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -373.257969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.257969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.884917 (E_RNA) where: Base-Base interactions energy: -252.516 where: short stacking energy: -118.968 Base-Backbone interact. energy: -0.042 local terms energy: -121.326699 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -362.117669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.117669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.833989 (E_RNA) where: Base-Base interactions energy: -239.452 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.028 local terms energy: -123.354613 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -368.011807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.422312 (E_RNA) where: Base-Base interactions energy: -248.010 where: short stacking energy: -120.434 Base-Backbone interact. energy: -0.004 local terms energy: -120.409091 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -357.646899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.646899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.242825 (E_RNA) where: Base-Base interactions energy: -243.692 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.081 local terms energy: -114.470266 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -319.323982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.323982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.740937 (E_RNA) where: Base-Base interactions energy: -211.100 where: short stacking energy: -105.168 Base-Backbone interact. energy: -0.750 local terms energy: -108.890845 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -315.350078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.350078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.028569 (E_RNA) where: Base-Base interactions energy: -218.967 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.118 local terms energy: -96.943661 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -400.137046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.137046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.664212 (E_RNA) where: Base-Base interactions energy: -258.416 where: short stacking energy: -131.531 Base-Backbone interact. energy: -0.829 local terms energy: -141.419517 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -388.243205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.243205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.568308 (E_RNA) where: Base-Base interactions energy: -253.464 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.498 local terms energy: -135.606273 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 1.325 (S_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: 475 Temperature: 1.000000 Total energy: -399.223427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.223427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.691236 (E_RNA) where: Base-Base interactions energy: -264.192 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.297 local terms energy: -135.202915 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -385.596615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.179607 (E_RNA) where: Base-Base interactions energy: -259.206 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.011 local terms energy: -126.962475 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -39.032 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: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -368.674108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.674108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.953157 (E_RNA) where: Base-Base interactions energy: -245.235 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.029 local terms energy: -123.689583 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -366.710455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.710455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.176412 (E_RNA) where: Base-Base interactions energy: -248.481 where: short stacking energy: -132.418 Base-Backbone interact. energy: -0.074 local terms energy: -119.621366 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.466 (S_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: 475 Temperature: 1.200000 Total energy: -338.187167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.187167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.994143 (E_RNA) where: Base-Base interactions energy: -232.644 where: short stacking energy: -111.002 Base-Backbone interact. energy: -1.559 local terms energy: -105.791157 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 1.807 (S_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: 475 Temperature: 1.250000 Total energy: -346.484414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.484414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.890354 (E_RNA) where: Base-Base interactions energy: -234.081 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.302 local terms energy: -113.506965 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -318.641254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.641254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.388817 (E_RNA) where: Base-Base interactions energy: -217.558 where: short stacking energy: -96.674 Base-Backbone interact. energy: 0.210 local terms energy: -103.040420 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 1.748 (S_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: 475 Temperature: 1.350000 Total energy: -313.486081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.486081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.236857 (E_RNA) where: Base-Base interactions energy: -215.879 where: short stacking energy: -108.211 Base-Backbone interact. energy: -0.112 local terms energy: -104.245350 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 6.751 (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: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -391.612280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.612280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833888 (E_RNA) where: Base-Base interactions energy: -266.771 where: short stacking energy: -124.501 Base-Backbone interact. energy: -0.005 local terms energy: -125.057812 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -392.118395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.118395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.630184 (E_RNA) where: Base-Base interactions energy: -255.070 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.046 local terms energy: -137.514577 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -37.074 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: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -386.795071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.795071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.332707 (E_RNA) where: Base-Base interactions energy: -254.688 where: short stacking energy: -127.599 Base-Backbone interact. energy: -0.487 local terms energy: -132.157650 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -393.741948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.741948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.037576 (E_RNA) where: Base-Base interactions energy: -268.482 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.220 local terms energy: -126.335576 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -366.711359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.711359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.645849 (E_RNA) where: Base-Base interactions energy: -234.716 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.106 local terms energy: -132.823765 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -363.880601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.880601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.912433 (E_RNA) where: Base-Base interactions energy: -244.540 where: short stacking energy: -125.113 Base-Backbone interact. energy: 0.224 local terms energy: -120.596152 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 1.032 (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: 476 Temperature: 1.200000 Total energy: -342.982120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.982120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.362182 (E_RNA) where: Base-Base interactions energy: -228.410 where: short stacking energy: -111.617 Base-Backbone interact. energy: -0.060 local terms energy: -116.892042 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 2.380 (S_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: 476 Temperature: 1.250000 Total energy: -342.599208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.599208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.050753 (E_RNA) where: Base-Base interactions energy: -241.710 where: short stacking energy: -110.988 Base-Backbone interact. energy: -1.423 local terms energy: -101.917416 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -312.857665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.857665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.430240 (E_RNA) where: Base-Base interactions energy: -208.266 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.627 local terms energy: -105.536791 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -313.211990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.211990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.808018 (E_RNA) where: Base-Base interactions energy: -211.473 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.294 local terms energy: -103.041173 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -397.085821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.085821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.622256 (E_RNA) where: Base-Base interactions energy: -261.569 where: short stacking energy: -136.801 Base-Backbone interact. energy: 1.135 local terms energy: -137.188652 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -37.917 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: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -377.923830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.923830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.856881 (E_RNA) where: Base-Base interactions energy: -247.738 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.204 local terms energy: -133.914749 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 3.933 (S_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: 477 Temperature: 1.000000 Total energy: -385.218924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.218924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.605998 (E_RNA) where: Base-Base interactions energy: -262.023 where: short stacking energy: -133.743 Base-Backbone interact. energy: 0.643 local terms energy: -124.225433 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -374.109128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.109128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.897233 (E_RNA) where: Base-Base interactions energy: -241.562 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.399 local terms energy: -132.936493 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -373.752690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.752690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.365807 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.235 local terms energy: -119.884135 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -350.208918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.208918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.960561 (E_RNA) where: Base-Base interactions energy: -234.485 where: short stacking energy: -118.923 Base-Backbone interact. energy: -1.084 local terms energy: -115.391972 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.752 (S_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: -356.433222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.433222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.682393 (E_RNA) where: Base-Base interactions energy: -242.980 where: short stacking energy: -110.184 Base-Backbone interact. energy: -0.605 local terms energy: -113.097385 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -32.313 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: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -323.150961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.150961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.546486 (E_RNA) where: Base-Base interactions energy: -226.095 where: short stacking energy: -113.087 Base-Backbone interact. energy: -0.047 local terms energy: -98.403860 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -340.110761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.110761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.522891 (E_RNA) where: Base-Base interactions energy: -222.972 where: short stacking energy: -109.902 Base-Backbone interact. energy: -0.530 local terms energy: -117.020552 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -334.123361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.123361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.277316 (E_RNA) where: Base-Base interactions energy: -222.998 where: short stacking energy: -113.332 Base-Backbone interact. energy: -0.741 local terms energy: -111.538381 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -392.909154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.909154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.160226 (E_RNA) where: Base-Base interactions energy: -261.139 where: short stacking energy: -122.728 Base-Backbone interact. energy: -0.719 local terms energy: -131.301753 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -35.497 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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -386.947259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.947259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.209849 (E_RNA) where: Base-Base interactions energy: -257.384 where: short stacking energy: -133.986 Base-Backbone interact. energy: 0.102 local terms energy: -130.927726 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -370.332318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.332318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.654814 (E_RNA) where: Base-Base interactions energy: -252.976 where: short stacking energy: -124.258 Base-Backbone interact. energy: -0.214 local terms energy: -118.465213 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 1.322 (S_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: 478 Temperature: 1.050000 Total energy: -377.213997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.213997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.590860 (E_RNA) where: Base-Base interactions energy: -243.837 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.213 local terms energy: -134.540606 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -374.672921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.672921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.162528 (E_RNA) where: Base-Base interactions energy: -250.199 where: short stacking energy: -121.118 Base-Backbone interact. energy: -2.657 local terms energy: -122.306319 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -350.128711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.128711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.496537 (E_RNA) where: Base-Base interactions energy: -235.155 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.384 local terms energy: -114.956974 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -351.956551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.956551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.804098 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -122.749 Base-Backbone interact. energy: -0.118 local terms energy: -105.361754 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -348.539311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.539311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.317557 (E_RNA) where: Base-Base interactions energy: -234.416 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.637 local terms energy: -117.263914 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -326.010540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.010540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.271177 (E_RNA) where: Base-Base interactions energy: -222.699 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.491 local terms energy: -104.081191 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -314.721206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.721206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.699100 (E_RNA) where: Base-Base interactions energy: -212.931 where: short stacking energy: -105.222 Base-Backbone interact. energy: -0.041 local terms energy: -102.726947 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.978 (S_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: 479 Temperature: 0.900000 Total energy: -402.057137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.057137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.252426 (E_RNA) where: Base-Base interactions energy: -265.211 where: short stacking energy: -133.225 Base-Backbone interact. energy: -0.180 local terms energy: -136.862056 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -394.670570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.670570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.096755 (E_RNA) where: Base-Base interactions energy: -260.087 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.217 local terms energy: -134.792973 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -39.632 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: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -383.897129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.897129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.270900 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -118.377 Base-Backbone interact. energy: -1.390 local terms energy: -124.430544 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -36.787 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: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -374.403204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.403204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.015617 (E_RNA) where: Base-Base interactions energy: -244.858 where: short stacking energy: -126.430 Base-Backbone interact. energy: -0.822 local terms energy: -129.335639 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -355.809280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.809280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.452596 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -129.548 Base-Backbone interact. energy: -0.014 local terms energy: -117.745464 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -356.283668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.283668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.610930 (E_RNA) where: Base-Base interactions energy: -228.743 where: short stacking energy: -105.293 Base-Backbone interact. energy: -0.026 local terms energy: -127.841968 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -358.840192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.840192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.719578 (E_RNA) where: Base-Base interactions energy: -236.244 where: short stacking energy: -114.228 Base-Backbone interact. energy: -1.357 local terms energy: -122.118666 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -341.445464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.445464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.783165 (E_RNA) where: Base-Base interactions energy: -233.592 where: short stacking energy: -104.799 Base-Backbone interact. energy: -0.061 local terms energy: -108.130285 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -28.170 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: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -337.752208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.752208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.601077 (E_RNA) where: Base-Base interactions energy: -222.256 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.076 local terms energy: -116.268767 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.849 (S_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: 479 Temperature: 1.350000 Total energy: -320.556368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.556368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.027165 (E_RNA) where: Base-Base interactions energy: -216.082 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.695 local terms energy: -107.250066 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 3.471 (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: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -391.528319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.528319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.460286 (E_RNA) where: Base-Base interactions energy: -257.833 where: short stacking energy: -127.515 Base-Backbone interact. energy: -0.886 local terms energy: -133.741753 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -380.112375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.112375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358526 (E_RNA) where: Base-Base interactions energy: -257.112 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.062 local terms energy: -123.184154 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -33.138 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: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -386.230862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.230862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.780524 (E_RNA) where: Base-Base interactions energy: -259.320 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.027 local terms energy: -128.433653 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -371.711605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.711605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.410042 (E_RNA) where: Base-Base interactions energy: -248.681 where: short stacking energy: -119.410 Base-Backbone interact. energy: -0.052 local terms energy: -123.676699 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -368.361645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.361645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.717599 (E_RNA) where: Base-Base interactions energy: -248.166 where: short stacking energy: -117.894 Base-Backbone interact. energy: -0.049 local terms energy: -120.502161 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -366.294665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.294665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.131877 (E_RNA) where: Base-Base interactions energy: -243.225 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.032 local terms energy: -123.875490 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -343.361819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.361819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.859911 (E_RNA) where: Base-Base interactions energy: -235.579 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.276 local terms energy: -108.005088 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -352.634010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.634010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.425639 (E_RNA) where: Base-Base interactions energy: -228.389 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.713 local terms energy: -124.322985 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -330.828084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.828084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.415120 (E_RNA) where: Base-Base interactions energy: -239.488 where: short stacking energy: -115.783 Base-Backbone interact. energy: -0.237 local terms energy: -91.689726 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -310.562131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.562131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.017988 (E_RNA) where: Base-Base interactions energy: -219.317 where: short stacking energy: -101.841 Base-Backbone interact. energy: 1.105 local terms energy: -92.806092 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -27.505 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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -397.737654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.737654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.676061 (E_RNA) where: Base-Base interactions energy: -259.438 where: short stacking energy: -128.796 Base-Backbone interact. energy: -3.072 local terms energy: -136.166376 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -390.365551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.365551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.759011 (E_RNA) where: Base-Base interactions energy: -264.167 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.035 local terms energy: -126.556761 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -383.496822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.496822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.790841 (E_RNA) where: Base-Base interactions energy: -259.597 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.079 local terms energy: -124.114557 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -357.913822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.913822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.757409 (E_RNA) where: Base-Base interactions energy: -242.475 where: short stacking energy: -113.891 Base-Backbone interact. energy: -0.005 local terms energy: -116.277555 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.844 (S_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: 481 Temperature: 1.100000 Total energy: -369.938421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.938421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.347013 (E_RNA) where: Base-Base interactions energy: -245.343 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.008 local terms energy: -125.996744 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -348.885636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.885636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.369267 (E_RNA) where: Base-Base interactions energy: -225.950 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.692 local terms energy: -123.727269 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -352.021882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.021882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.555974 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.302 local terms energy: -116.224446 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -356.448767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.448767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.720706 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -116.069 Base-Backbone interact. energy: -0.063 local terms energy: -120.973668 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -342.409235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.409235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.293572 (E_RNA) where: Base-Base interactions energy: -233.641 where: short stacking energy: -109.794 Base-Backbone interact. energy: -0.115 local terms energy: -109.537762 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -327.555636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.555636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.781331 (E_RNA) where: Base-Base interactions energy: -224.441 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.101 local terms energy: -104.239142 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -392.110703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.110703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.379051 (E_RNA) where: Base-Base interactions energy: -261.163 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.737 local terms energy: -132.478796 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -398.299862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.299862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.669178 (E_RNA) where: Base-Base interactions energy: -266.416 where: short stacking energy: -136.894 Base-Backbone interact. energy: -0.010 local terms energy: -133.243491 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -378.228110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.228110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.162122 (E_RNA) where: Base-Base interactions energy: -249.455 where: short stacking energy: -116.995 Base-Backbone interact. energy: -0.337 local terms energy: -129.370490 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.934 (S_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: -386.541978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.541978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.428366 (E_RNA) where: Base-Base interactions energy: -249.602 where: short stacking energy: -127.930 Base-Backbone interact. energy: -0.008 local terms energy: -138.818567 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 1.886 (S_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: 482 Temperature: 1.100000 Total energy: -366.084714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.084714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.799288 (E_RNA) where: Base-Base interactions energy: -249.818 where: short stacking energy: -122.165 Base-Backbone interact. energy: -0.018 local terms energy: -117.963742 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 1.715 (S_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: 482 Temperature: 1.150000 Total energy: -354.996063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.996063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.154020 (E_RNA) where: Base-Base interactions energy: -236.935 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.054 local terms energy: -121.165264 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -356.275825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.275825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.067081 (E_RNA) where: Base-Base interactions energy: -245.943 where: short stacking energy: -112.793 Base-Backbone interact. energy: -0.006 local terms energy: -111.117602 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -333.747977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.747977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.180755 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -111.260 Base-Backbone interact. energy: -0.015 local terms energy: -115.557940 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -336.138198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.138198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.722933 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.378 local terms energy: -117.392792 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -309.708740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.708740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.137556 (E_RNA) where: Base-Base interactions energy: -201.595 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.123 local terms energy: -108.420031 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -403.109714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.109714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.620024 (E_RNA) where: Base-Base interactions energy: -270.996 where: short stacking energy: -139.465 Base-Backbone interact. energy: 1.270 local terms energy: -134.894830 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 1.510 (S_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: 483 Temperature: 0.950000 Total energy: -394.610324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.610324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.080772 (E_RNA) where: Base-Base interactions energy: -258.286 where: short stacking energy: -128.618 Base-Backbone interact. energy: -1.037 local terms energy: -136.757229 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 1.470 (S_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: 483 Temperature: 1.000000 Total energy: -385.720193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.720193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.737545 (E_RNA) where: Base-Base interactions energy: -261.059 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.282 local terms energy: -125.395768 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -384.500992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.500992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.550598 (E_RNA) where: Base-Base interactions energy: -246.988 where: short stacking energy: -117.431 Base-Backbone interact. energy: 0.016 local terms energy: -137.578681 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -37.879 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: 483 Temperature: 1.100000 Total energy: -378.309471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.309471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.113883 (E_RNA) where: Base-Base interactions energy: -255.746 where: short stacking energy: -121.846 Base-Backbone interact. energy: -0.291 local terms energy: -123.077569 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -34.437 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: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -357.011162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.457795 (E_RNA) where: Base-Base interactions energy: -232.113 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.083 local terms energy: -126.261899 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 1.447 (S_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: 483 Temperature: 1.200000 Total energy: -363.426401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.426401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.747838 (E_RNA) where: Base-Base interactions energy: -243.669 where: short stacking energy: -120.939 Base-Backbone interact. energy: -0.022 local terms energy: -120.057116 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -335.180859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.180859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.148687 (E_RNA) where: Base-Base interactions energy: -226.767 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.312 local terms energy: -110.069421 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 1.968 (S_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: 483 Temperature: 1.300000 Total energy: -334.669266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.669266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.583579 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -106.678 Base-Backbone interact. energy: 0.654 local terms energy: -105.353480 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -315.749329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.749329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.579323 (E_RNA) where: Base-Base interactions energy: -211.291 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.341 local terms energy: -104.947102 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -400.639851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.639851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.927368 (E_RNA) where: Base-Base interactions energy: -264.841 where: short stacking energy: -127.112 Base-Backbone interact. energy: -0.095 local terms energy: -135.992010 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -387.859176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.859176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.805446 (E_RNA) where: Base-Base interactions energy: -256.274 where: short stacking energy: -129.782 Base-Backbone interact. energy: -0.010 local terms energy: -132.521493 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -37.222 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: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -385.266448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.266448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.436171 (E_RNA) where: Base-Base interactions energy: -258.871 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.444 local terms energy: -126.121111 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.243 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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -368.961031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.961031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.213264 (E_RNA) where: Base-Base interactions energy: -249.516 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.713 local terms energy: -118.984018 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -31.483 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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -362.455840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.455840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.491722 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.033 local terms energy: -116.672073 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -358.817375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.817375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.232141 (E_RNA) where: Base-Base interactions energy: -243.605 where: short stacking energy: -115.109 Base-Backbone interact. energy: -0.023 local terms energy: -115.603828 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -346.952882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.952882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.785130 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -115.134 Base-Backbone interact. energy: -1.095 local terms energy: -114.264434 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -336.728445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.530129 (E_RNA) where: Base-Base interactions energy: -223.699 where: short stacking energy: -107.366 Base-Backbone interact. energy: -0.016 local terms energy: -113.814561 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -327.495669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.495669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.984692 (E_RNA) where: Base-Base interactions energy: -226.208 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.404 local terms energy: -102.371985 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -315.494148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.494148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.226978 (E_RNA) where: Base-Base interactions energy: -206.162 where: short stacking energy: -91.867 Base-Backbone interact. energy: 1.101 local terms energy: -111.165978 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.733 (S_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: 485 Temperature: 0.900000 Total energy: -394.352304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.352304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.595082 (E_RNA) where: Base-Base interactions energy: -258.275 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.102 local terms energy: -136.217737 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -390.928728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.928728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.896706 (E_RNA) where: Base-Base interactions energy: -254.832 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.003 local terms energy: -137.061554 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -382.894358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.894358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.406921 (E_RNA) where: Base-Base interactions energy: -248.192 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.249 local terms energy: -134.966506 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -377.923920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.923920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.399793 (E_RNA) where: Base-Base interactions energy: -259.187 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.011 local terms energy: -120.202359 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 1.476 (S_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: 485 Temperature: 1.100000 Total energy: -366.567634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.567634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.374774 (E_RNA) where: Base-Base interactions energy: -244.653 where: short stacking energy: -121.458 Base-Backbone interact. energy: -0.724 local terms energy: -122.997511 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -361.577507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.577507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.770079 (E_RNA) where: Base-Base interactions energy: -239.085 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.587 local terms energy: -123.098282 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -341.301328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.301328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.958892 (E_RNA) where: Base-Base interactions energy: -237.281 where: short stacking energy: -107.424 Base-Backbone interact. energy: -0.219 local terms energy: -104.459217 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -334.474844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.474844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.168915 (E_RNA) where: Base-Base interactions energy: -220.870 where: short stacking energy: -98.468 Base-Backbone interact. energy: 0.033 local terms energy: -114.331878 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.694 (S_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: 485 Temperature: 1.300000 Total energy: -340.973891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.973891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.726765 (E_RNA) where: Base-Base interactions energy: -227.407 where: short stacking energy: -102.471 Base-Backbone interact. energy: 1.229 local terms energy: -115.548400 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -314.449090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.449090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.961414 (E_RNA) where: Base-Base interactions energy: -204.891 where: short stacking energy: -97.159 Base-Backbone interact. energy: -0.023 local terms energy: -110.047321 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -399.030826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.030826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.445797 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -127.921 Base-Backbone interact. energy: -0.711 local terms energy: -136.021862 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -39.193 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -387.023814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.023814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.243452 (E_RNA) where: Base-Base interactions energy: -257.649 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.185 local terms energy: -130.409645 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -380.924283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.924283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.723659 (E_RNA) where: Base-Base interactions energy: -257.385 where: short stacking energy: -126.053 Base-Backbone interact. energy: 0.025 local terms energy: -124.363988 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -36.436 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: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -388.154833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.154833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.033143 (E_RNA) where: Base-Base interactions energy: -257.765 where: short stacking energy: -129.556 Base-Backbone interact. energy: -0.354 local terms energy: -130.913838 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -36.713 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: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -368.955902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.955902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.058830 (E_RNA) where: Base-Base interactions energy: -244.720 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.051 local terms energy: -125.287643 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 1.103 (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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -350.725544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.725544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.062407 (E_RNA) where: Base-Base interactions energy: -228.324 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.498 local terms energy: -122.239552 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -340.983327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.983327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.686267 (E_RNA) where: Base-Base interactions energy: -230.052 where: short stacking energy: -109.970 Base-Backbone interact. energy: -0.303 local terms energy: -111.331426 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -340.389040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.389040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.775336 (E_RNA) where: Base-Base interactions energy: -233.561 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.429 local terms energy: -108.785806 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 2.386 (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: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -335.406393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.406393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.018905 (E_RNA) where: Base-Base interactions energy: -228.232 where: short stacking energy: -112.657 Base-Backbone interact. energy: -0.046 local terms energy: -108.740903 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -30.773 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: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -321.830815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.830815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.153179 (E_RNA) where: Base-Base interactions energy: -219.283 where: short stacking energy: -100.850 Base-Backbone interact. energy: 0.847 local terms energy: -106.717828 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 3.322 (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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -394.999943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.999943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.861165 (E_RNA) where: Base-Base interactions energy: -259.821 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.636 local terms energy: -135.404020 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -393.963327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.963327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.883177 (E_RNA) where: Base-Base interactions energy: -261.695 where: short stacking energy: -139.804 Base-Backbone interact. energy: 0.106 local terms energy: -134.294345 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 1.920 (S_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: 487 Temperature: 1.000000 Total energy: -387.566707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.566707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.072682 (E_RNA) where: Base-Base interactions energy: -254.190 where: short stacking energy: -127.560 Base-Backbone interact. energy: 0.292 local terms energy: -134.174779 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -39.903 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: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -373.784413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.784413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.815350 (E_RNA) where: Base-Base interactions energy: -247.989 where: short stacking energy: -123.852 Base-Backbone interact. energy: -0.007 local terms energy: -126.818905 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 1.031 (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: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -375.330732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.330732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.418772 (E_RNA) where: Base-Base interactions energy: -250.862 where: short stacking energy: -122.089 Base-Backbone interact. energy: -0.032 local terms energy: -124.524268 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -344.770434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.770434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.059342 (E_RNA) where: Base-Base interactions energy: -216.776 where: short stacking energy: -102.871 Base-Backbone interact. energy: -1.401 local terms energy: -127.882829 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 1.289 (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: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -344.879953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.879953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.156919 (E_RNA) where: Base-Base interactions energy: -233.292 where: short stacking energy: -102.107 Base-Backbone interact. energy: -0.378 local terms energy: -111.486897 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -341.337798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.337798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.290745 (E_RNA) where: Base-Base interactions energy: -223.831 where: short stacking energy: -112.431 Base-Backbone interact. energy: -1.400 local terms energy: -119.060125 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 2.953 (S_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: 487 Temperature: 1.300000 Total energy: -356.694928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.694928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.391255 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.003 local terms energy: -113.119906 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -323.461529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.461529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.761561 (E_RNA) where: Base-Base interactions energy: -220.527 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.079 local terms energy: -103.155835 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -394.015262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.015262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.252154 (E_RNA) where: Base-Base interactions energy: -266.874 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.002 local terms energy: -127.375786 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -388.202389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.202389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.692186 (E_RNA) where: Base-Base interactions energy: -257.485 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.207 local terms energy: -131.000417 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -36.453 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: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -387.341752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.341752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.631272 (E_RNA) where: Base-Base interactions energy: -254.103 where: short stacking energy: -128.043 Base-Backbone interact. energy: -0.013 local terms energy: -134.514759 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 1.290 (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: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -383.896111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.896111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.598087 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -124.743 Base-Backbone interact. energy: -0.008 local terms energy: -132.722470 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -372.982231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.982231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.164303 (E_RNA) where: Base-Base interactions energy: -256.624 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.885 local terms energy: -116.655894 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 1.182 (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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -356.929646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.929646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.112492 (E_RNA) where: Base-Base interactions energy: -228.298 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.668 local terms energy: -128.146184 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -348.408672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.408672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.661301 (E_RNA) where: Base-Base interactions energy: -243.658 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.653 local terms energy: -106.350582 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -340.771084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.771084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.980905 (E_RNA) where: Base-Base interactions energy: -228.982 where: short stacking energy: -112.598 Base-Backbone interact. energy: -0.067 local terms energy: -112.932098 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -342.578293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.578293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.782336 (E_RNA) where: Base-Base interactions energy: -235.568 where: short stacking energy: -116.950 Base-Backbone interact. energy: -0.465 local terms energy: -106.749111 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -35.945 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: 488 Temperature: 1.350000 Total energy: -323.385204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.385204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.883844 (E_RNA) where: Base-Base interactions energy: -212.393 where: short stacking energy: -102.142 Base-Backbone interact. energy: -0.038 local terms energy: -111.453311 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -399.449374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.449374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.875217 (E_RNA) where: Base-Base interactions energy: -261.823 where: short stacking energy: -133.408 Base-Backbone interact. energy: -0.004 local terms energy: -138.047394 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -394.584527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.584527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.165529 (E_RNA) where: Base-Base interactions energy: -260.603 where: short stacking energy: -130.577 Base-Backbone interact. energy: -0.004 local terms energy: -135.558537 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 1.581 (S_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: -388.389533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.389533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.273619 (E_RNA) where: Base-Base interactions energy: -268.901 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.245 local terms energy: -120.127961 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -377.024231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.024231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.496754 (E_RNA) where: Base-Base interactions energy: -256.373 where: short stacking energy: -118.735 Base-Backbone interact. energy: -0.021 local terms energy: -121.102690 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -33.186 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: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -364.231326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.231326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.290583 (E_RNA) where: Base-Base interactions energy: -237.036 where: short stacking energy: -116.748 Base-Backbone interact. energy: -0.869 local terms energy: -127.384837 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -360.482314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.482314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.267418 (E_RNA) where: Base-Base interactions energy: -240.621 where: short stacking energy: -117.143 Base-Backbone interact. energy: -1.340 local terms energy: -119.306590 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.785 (S_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: 489 Temperature: 1.200000 Total energy: -341.791561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.791561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.759258 (E_RNA) where: Base-Base interactions energy: -232.811 where: short stacking energy: -110.823 Base-Backbone interact. energy: -0.031 local terms energy: -109.917346 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -337.482484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.482484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.524729 (E_RNA) where: Base-Base interactions energy: -237.364 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.228 local terms energy: -102.933379 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -341.776563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.776563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.060481 (E_RNA) where: Base-Base interactions energy: -230.546 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.950 local terms energy: -111.564767 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -320.456883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.456883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.830674 (E_RNA) where: Base-Base interactions energy: -209.975 where: short stacking energy: -96.266 Base-Backbone interact. energy: 0.053 local terms energy: -111.908605 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 1.374 (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: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -386.087184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.087184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.395010 (E_RNA) where: Base-Base interactions energy: -257.633 where: short stacking energy: -125.236 Base-Backbone interact. energy: -0.386 local terms energy: -129.376037 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -391.493011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.493011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.530763 (E_RNA) where: Base-Base interactions energy: -262.108 where: short stacking energy: -129.030 Base-Backbone interact. energy: -0.583 local terms energy: -129.839453 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 1.038 (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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -380.013800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.013800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.242834 (E_RNA) where: Base-Base interactions energy: -260.693 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.779 local terms energy: -118.770290 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -375.428453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.428453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.565283 (E_RNA) where: Base-Base interactions energy: -248.742 where: short stacking energy: -124.841 Base-Backbone interact. energy: -0.835 local terms energy: -125.989024 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -363.630831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.630831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.763644 (E_RNA) where: Base-Base interactions energy: -247.241 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.039 local terms energy: -118.484368 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 2.133 (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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -356.617977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.617977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.031498 (E_RNA) where: Base-Base interactions energy: -244.398 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.007 local terms energy: -112.626209 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -346.906127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.906127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.402087 (E_RNA) where: Base-Base interactions energy: -239.254 where: short stacking energy: -109.564 Base-Backbone interact. energy: -0.331 local terms energy: -108.817238 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -351.315587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.315587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.683752 (E_RNA) where: Base-Base interactions energy: -243.370 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.642 local terms energy: -107.671934 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -320.672887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.672887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.767222 (E_RNA) where: Base-Base interactions energy: -223.911 where: short stacking energy: -109.003 Base-Backbone interact. energy: -0.241 local terms energy: -97.615217 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 1.094 (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: 490 Temperature: 1.350000 Total energy: -322.887238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.887238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.677194 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -106.119 Base-Backbone interact. energy: -0.266 local terms energy: -102.175174 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -399.452099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.452099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.085388 (E_RNA) where: Base-Base interactions energy: -267.433 where: short stacking energy: -129.941 Base-Backbone interact. energy: -0.606 local terms energy: -132.045598 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -394.515518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.515518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.009767 (E_RNA) where: Base-Base interactions energy: -262.049 where: short stacking energy: -133.609 Base-Backbone interact. energy: -0.082 local terms energy: -132.879688 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -379.950118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.950118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.322014 (E_RNA) where: Base-Base interactions energy: -261.817 where: short stacking energy: -124.103 Base-Backbone interact. energy: -0.165 local terms energy: -118.339432 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -383.549573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.549573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.066410 (E_RNA) where: Base-Base interactions energy: -260.411 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.500 local terms energy: -123.155539 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -366.929715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.929715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.527304 (E_RNA) where: Base-Base interactions energy: -244.008 where: short stacking energy: -122.169 Base-Backbone interact. energy: -1.279 local terms energy: -122.240116 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -359.043856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.043856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.032211 (E_RNA) where: Base-Base interactions energy: -242.693 where: short stacking energy: -124.590 Base-Backbone interact. energy: -0.733 local terms energy: -116.605866 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.988 (S_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: -344.475537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.475537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.564338 (E_RNA) where: Base-Base interactions energy: -233.220 where: short stacking energy: -114.374 Base-Backbone interact. energy: -1.783 local terms energy: -112.561749 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -343.525309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.525309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.688851 (E_RNA) where: Base-Base interactions energy: -223.046 where: short stacking energy: -115.108 Base-Backbone interact. energy: -0.212 local terms energy: -121.430742 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -335.591360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.591360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.442432 (E_RNA) where: Base-Base interactions energy: -225.815 where: short stacking energy: -112.436 Base-Backbone interact. energy: -0.011 local terms energy: -110.617041 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. 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: -322.735364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.735364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.207075 (E_RNA) where: Base-Base interactions energy: -208.745 where: short stacking energy: -103.125 Base-Backbone interact. energy: -0.515 local terms energy: -115.946331 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 2.472 (S_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: 492 Temperature: 0.900000 Total energy: -402.090355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.090355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.294691 (E_RNA) where: Base-Base interactions energy: -268.130 where: short stacking energy: -130.895 Base-Backbone interact. energy: -0.282 local terms energy: -133.882263 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -379.922668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.922668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.634749 (E_RNA) where: Base-Base interactions energy: -257.143 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.578 local terms energy: -122.914127 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -379.866716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.866716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.647371 (E_RNA) where: Base-Base interactions energy: -256.082 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.038 local terms energy: -124.527387 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -371.461794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.461794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.437306 (E_RNA) where: Base-Base interactions energy: -246.505 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.092 local terms energy: -125.840995 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -377.021490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.021490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.703868 (E_RNA) where: Base-Base interactions energy: -248.665 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.821 local terms energy: -128.217937 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -355.726519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.613856 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -109.733 Base-Backbone interact. energy: -1.706 local terms energy: -116.131695 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -350.831132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.831132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.766312 (E_RNA) where: Base-Base interactions energy: -234.346 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.161 local terms energy: -117.259436 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -347.404818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.404818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.544983 (E_RNA) where: Base-Base interactions energy: -235.903 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.994 local terms energy: -111.648749 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 1.140 (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: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -328.724558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.724558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.037546 (E_RNA) where: Base-Base interactions energy: -219.869 where: short stacking energy: -105.233 Base-Backbone interact. energy: -0.011 local terms energy: -110.157382 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -328.597447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.597447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.916549 (E_RNA) where: Base-Base interactions energy: -224.822 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.791 local terms energy: -103.303847 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -403.239355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.239355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.739181 (E_RNA) where: Base-Base interactions energy: -262.066 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.324 local terms energy: -143.349398 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -389.901148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.901148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.267141 (E_RNA) where: Base-Base interactions energy: -260.339 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.009 local terms energy: -130.918838 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 1.366 (S_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: 493 Temperature: 1.000000 Total energy: -383.215530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.215530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.413366 (E_RNA) where: Base-Base interactions energy: -255.803 where: short stacking energy: -118.934 Base-Backbone interact. energy: -0.093 local terms energy: -127.517418 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -375.075678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.075678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.447613 (E_RNA) where: Base-Base interactions energy: -253.149 where: short stacking energy: -120.578 Base-Backbone interact. energy: -0.865 local terms energy: -121.434060 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -35.597 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: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -360.150236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.150236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.233342 (E_RNA) where: Base-Base interactions energy: -242.397 where: short stacking energy: -112.362 Base-Backbone interact. energy: -0.408 local terms energy: -118.428077 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 1.083 (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: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -366.837622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.837622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.796136 (E_RNA) where: Base-Base interactions energy: -240.023 where: short stacking energy: -121.808 Base-Backbone interact. energy: -2.445 local terms energy: -125.328419 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -349.571029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.571029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.202479 (E_RNA) where: Base-Base interactions energy: -239.039 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.207 local terms energy: -110.956656 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -328.677726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.677726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.757425 (E_RNA) where: Base-Base interactions energy: -216.103 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.045 local terms energy: -113.609389 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 1.080 (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: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -294.561482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.561482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.339508 (E_RNA) where: Base-Base interactions energy: -198.764 where: short stacking energy: -95.404 Base-Backbone interact. energy: -0.121 local terms energy: -97.454948 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 1.778 (S_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: -323.290448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.290448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.629005 (E_RNA) where: Base-Base interactions energy: -221.559 where: short stacking energy: -102.867 Base-Backbone interact. energy: -0.214 local terms energy: -101.856271 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -28.489 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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -404.655407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.655407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.166785 (E_RNA) where: Base-Base interactions energy: -268.235 where: short stacking energy: -142.120 Base-Backbone interact. energy: -2.922 local terms energy: -134.009800 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -392.740950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.740950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.838069 (E_RNA) where: Base-Base interactions energy: -268.190 where: short stacking energy: -127.808 Base-Backbone interact. energy: -0.983 local terms energy: -123.665552 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -35.413 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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -376.788071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.788071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.260970 (E_RNA) where: Base-Base interactions energy: -250.944 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.058 local terms energy: -126.258712 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -36.626 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -368.882381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.882381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.052743 (E_RNA) where: Base-Base interactions energy: -253.801 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.033 local terms energy: -116.219134 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 1.170 (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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -351.961030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.961030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.482381 (E_RNA) where: Base-Base interactions energy: -234.476 where: short stacking energy: -106.431 Base-Backbone interact. energy: -0.201 local terms energy: -117.805285 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -361.155822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.155822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.886567 (E_RNA) where: Base-Base interactions energy: -243.199 where: short stacking energy: -123.040 Base-Backbone interact. energy: -0.244 local terms energy: -118.443499 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -38.242 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -352.629919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.629919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.236385 (E_RNA) where: Base-Base interactions energy: -231.984 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.163 local terms energy: -122.089503 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 1.606 (S_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: 494 Temperature: 1.250000 Total energy: -344.031730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.031730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.958143 (E_RNA) where: Base-Base interactions energy: -239.915 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.317 local terms energy: -106.726043 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 2.926 (S_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: -332.482857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.482857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.583713 (E_RNA) where: Base-Base interactions energy: -225.028 where: short stacking energy: -109.172 Base-Backbone interact. energy: -0.757 local terms energy: -107.798054 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -296.888932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.888932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.858211 (E_RNA) where: Base-Base interactions energy: -202.154 where: short stacking energy: -89.345 Base-Backbone interact. energy: 0.568 local terms energy: -101.272533 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -402.741810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.741810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.721449 (E_RNA) where: Base-Base interactions energy: -266.763 where: short stacking energy: -136.228 Base-Backbone interact. energy: 1.101 local terms energy: -138.059398 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -392.382940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.382940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.175478 (E_RNA) where: Base-Base interactions energy: -261.964 where: short stacking energy: -134.689 Base-Backbone interact. energy: -0.588 local terms energy: -131.623660 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 1.793 (S_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: 495 Temperature: 1.000000 Total energy: -379.873314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.873314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.945287 (E_RNA) where: Base-Base interactions energy: -258.080 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.048 local terms energy: -122.817469 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 1.072 (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: 495 Temperature: 1.050000 Total energy: -373.916444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.916444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.448149 (E_RNA) where: Base-Base interactions energy: -254.797 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.030 local terms energy: -119.620967 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -37.551 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: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -358.884208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.884208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.171385 (E_RNA) where: Base-Base interactions energy: -232.360 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.049 local terms energy: -126.762204 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -356.541474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.541474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.169850 (E_RNA) where: Base-Base interactions energy: -236.081 where: short stacking energy: -123.438 Base-Backbone interact. energy: -0.009 local terms energy: -122.079856 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -354.873627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.873627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.426056 (E_RNA) where: Base-Base interactions energy: -239.317 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.511 local terms energy: -115.598509 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -34.570 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: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -329.518314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.518314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.889363 (E_RNA) where: Base-Base interactions energy: -221.507 where: short stacking energy: -108.344 Base-Backbone interact. energy: -0.642 local terms energy: -108.740990 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 1.371 (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: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -339.655301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.655301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.014602 (E_RNA) where: Base-Base interactions energy: -233.677 where: short stacking energy: -109.035 Base-Backbone interact. energy: -0.019 local terms energy: -106.318740 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -317.819123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.819123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.745578 (E_RNA) where: Base-Base interactions energy: -215.673 where: short stacking energy: -102.035 Base-Backbone interact. energy: 0.402 local terms energy: -104.474619 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 1.926 (S_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: 496 Temperature: 0.900000 Total energy: -391.608925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.608925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.977388 (E_RNA) where: Base-Base interactions energy: -267.914 where: short stacking energy: -139.619 Base-Backbone interact. energy: -1.160 local terms energy: -123.903114 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -402.537393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.537393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.992916 (E_RNA) where: Base-Base interactions energy: -262.136 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.006 local terms energy: -140.851151 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -38.532 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: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -378.535276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.666887 (E_RNA) where: Base-Base interactions energy: -257.723 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.088 local terms energy: -120.856299 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -378.475019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.475019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.741376 (E_RNA) where: Base-Base interactions energy: -260.504 where: short stacking energy: -130.680 Base-Backbone interact. energy: -0.280 local terms energy: -117.957890 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -383.139767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.139767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.481517 (E_RNA) where: Base-Base interactions energy: -250.615 where: short stacking energy: -127.910 Base-Backbone interact. energy: -1.373 local terms energy: -131.493393 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -358.989004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.989004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.842516 (E_RNA) where: Base-Base interactions energy: -242.527 where: short stacking energy: -125.656 Base-Backbone interact. energy: 1.097 local terms energy: -118.412367 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.854 (S_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: 496 Temperature: 1.200000 Total energy: -350.018164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.018164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.423704 (E_RNA) where: Base-Base interactions energy: -236.290 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.144 local terms energy: -114.990022 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -335.096058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.096058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.850272 (E_RNA) where: Base-Base interactions energy: -229.742 where: short stacking energy: -115.525 Base-Backbone interact. energy: 0.066 local terms energy: -108.174835 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -334.909760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.909760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.133389 (E_RNA) where: Base-Base interactions energy: -224.789 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.007 local terms energy: -111.337129 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 1.224 (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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -316.699125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.699125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.232684 (E_RNA) where: Base-Base interactions energy: -216.610 where: short stacking energy: -108.230 Base-Backbone interact. energy: -0.245 local terms energy: -100.377527 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -400.396490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.396490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.558843 (E_RNA) where: Base-Base interactions energy: -267.175 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.082 local terms energy: -133.301794 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -40.910 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: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -389.340247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.468348 (E_RNA) where: Base-Base interactions energy: -262.997 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.575 local terms energy: -125.895974 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -373.598191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.598191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.033910 (E_RNA) where: Base-Base interactions energy: -258.769 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.281 local terms energy: -114.983404 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -383.992940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.992940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.485372 (E_RNA) where: Base-Base interactions energy: -247.429 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.279 local terms energy: -136.777492 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -365.959049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.959049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.293688 (E_RNA) where: Base-Base interactions energy: -250.043 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.726 local terms energy: -115.523740 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -348.556425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.556425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.356166 (E_RNA) where: Base-Base interactions energy: -243.585 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.131 local terms energy: -106.640435 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 1.800 (S_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: 497 Temperature: 1.200000 Total energy: -351.637661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.637661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.807657 (E_RNA) where: Base-Base interactions energy: -235.823 where: short stacking energy: -109.111 Base-Backbone interact. energy: -0.159 local terms energy: -115.825900 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -332.040112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.040112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.971349 (E_RNA) where: Base-Base interactions energy: -226.236 where: short stacking energy: -112.180 Base-Backbone interact. energy: -0.586 local terms energy: -106.149307 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.931 (S_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: 497 Temperature: 1.300000 Total energy: -329.636050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.636050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.894369 (E_RNA) where: Base-Base interactions energy: -229.191 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.475 local terms energy: -100.228470 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -32.987 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: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -289.292916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.292916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.340349 (E_RNA) where: Base-Base interactions energy: -193.206 where: short stacking energy: -81.821 Base-Backbone interact. energy: -0.469 local terms energy: -97.664690 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 2.047 (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: 498 Temperature: 0.900000 Total energy: -398.807747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.807747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.035222 (E_RNA) where: Base-Base interactions energy: -268.458 where: short stacking energy: -127.380 Base-Backbone interact. energy: 0.348 local terms energy: -130.924558 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -404.354117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.354117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.254710 (E_RNA) where: Base-Base interactions energy: -264.303 where: short stacking energy: -135.877 Base-Backbone interact. energy: 0.889 local terms energy: -141.840525 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -386.508993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.508993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.843552 (E_RNA) where: Base-Base interactions energy: -257.446 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.044 local terms energy: -129.353953 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -372.824116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.824116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.379441 (E_RNA) where: Base-Base interactions energy: -245.086 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.242 local terms energy: -128.050944 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -366.949793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.949793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.555729 (E_RNA) where: Base-Base interactions energy: -239.325 where: short stacking energy: -113.944 Base-Backbone interact. energy: -0.020 local terms energy: -128.211036 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -349.391875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.391875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.997714 (E_RNA) where: Base-Base interactions energy: -238.301 where: short stacking energy: -108.333 Base-Backbone interact. energy: -0.126 local terms energy: -111.569939 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -370.187185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.187185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.852406 (E_RNA) where: Base-Base interactions energy: -247.699 where: short stacking energy: -119.011 Base-Backbone interact. energy: -0.003 local terms energy: -123.150724 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -344.831857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.831857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.019059 (E_RNA) where: Base-Base interactions energy: -239.862 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.640 local terms energy: -105.517102 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -4.580 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 1.187 (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: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -336.167589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.167589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.362938 (E_RNA) where: Base-Base interactions energy: -235.456 where: short stacking energy: -106.303 Base-Backbone interact. energy: -0.350 local terms energy: -100.557357 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -320.336388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.336388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.176965 (E_RNA) where: Base-Base interactions energy: -216.111 where: short stacking energy: -98.124 Base-Backbone interact. energy: -0.102 local terms energy: -105.963156 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/B23_35_RNA_fold_e-c2f4957e_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -400.078200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.078200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.442972 (E_RNA) where: Base-Base interactions energy: -264.130 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.293 local terms energy: -137.020138 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.365 (S_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: 499 Temperature: 0.950000 Total energy: -388.477005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.477005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.638218 (E_RNA) where: Base-Base interactions energy: -248.220 where: short stacking energy: -119.176 Base-Backbone interact. energy: -0.072 local terms energy: -140.345872 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -383.345626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.345626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975187 (E_RNA) where: Base-Base interactions energy: -257.794 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.022 local terms energy: -127.158841 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 1.630 (S_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: 499 Temperature: 1.050000 Total energy: -379.114125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.114125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.092319 (E_RNA) where: Base-Base interactions energy: -254.419 where: short stacking energy: -129.137 Base-Backbone interact. energy: 0.492 local terms energy: -126.165790 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -366.615036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.615036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.009576 (E_RNA) where: Base-Base interactions energy: -242.140 where: short stacking energy: -122.432 Base-Backbone interact. energy: -0.711 local terms energy: -125.158743 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -354.908762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.908762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.416035 (E_RNA) where: Base-Base interactions energy: -230.900 where: short stacking energy: -109.151 Base-Backbone interact. energy: 0.064 local terms energy: -125.579669 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 1.507 (S_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: 499 Temperature: 1.200000 Total energy: -346.368510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.368510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.626954 (E_RNA) where: Base-Base interactions energy: -232.135 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.005 local terms energy: -114.486904 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -27.455 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -350.430162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.430162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.265030 (E_RNA) where: Base-Base interactions energy: -235.321 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.046 local terms energy: -115.897847 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -330.218634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.218634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.764716 (E_RNA) where: Base-Base interactions energy: -226.806 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.505 local terms energy: -108.453911 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -339.475310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.475310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.917258 (E_RNA) where: Base-Base interactions energy: -230.571 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.005 local terms energy: -109.341603 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -396.029288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.029288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.336581 (E_RNA) where: Base-Base interactions energy: -268.523 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.120 local terms energy: -127.693899 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -396.689578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.689578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884641 (E_RNA) where: Base-Base interactions energy: -261.213 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.004 local terms energy: -135.667574 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -378.008998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.008998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.642883 (E_RNA) where: Base-Base interactions energy: -250.797 where: short stacking energy: -121.391 Base-Backbone interact. energy: 0.467 local terms energy: -128.313428 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -380.944147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.944147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.077685 (E_RNA) where: Base-Base interactions energy: -261.273 where: short stacking energy: -123.708 Base-Backbone interact. energy: 0.305 local terms energy: -120.110137 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -368.806853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.806853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.840044 (E_RNA) where: Base-Base interactions energy: -248.288 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.058 local terms energy: -122.494085 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -354.730266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.730266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.957764 (E_RNA) where: Base-Base interactions energy: -243.495 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.374 local terms energy: -111.088985 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -36.325 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: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -349.106182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.106182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.747896 (E_RNA) where: Base-Base interactions energy: -238.555 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.402 local terms energy: -110.791003 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -327.342997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.342997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.184478 (E_RNA) where: Base-Base interactions energy: -217.988 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.456 local terms energy: -109.739705 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -341.608343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.608343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.922008 (E_RNA) where: Base-Base interactions energy: -229.623 where: short stacking energy: -117.322 Base-Backbone interact. energy: -0.366 local terms energy: -112.932709 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -322.961609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.961609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.219458 (E_RNA) where: Base-Base interactions energy: -221.029 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.633 local terms energy: -102.557532 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)